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HEAS Data Platform · 材料科学计算数据库

Er5Tl3

传统材料 TRA

MP-ID: mp-1105965 · 空间群: P6_3/mcm (#193)

基础信息

化学式
Er5Tl3
MP-ID
mp-1105965
元素数
2
位点数
16
密度
10.7667
g/cm³
体积
447.09
ų
晶胞参数 a
6.5575
Å
晶胞参数 b
8.8728
Å
晶胞参数 c
8.8729
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P6_3/mcm
点群
6/mmm
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
Yes
堆积分数
0.7405

X 射线衍射

衍射图谱
横轴为 2θ (°),纵轴为相对强度,Cu Kα , λ=1.5418 Å
衍射峰(Top 24)
2θd (Å)Ihkl
11.52 7.6842 11.1 (0,0,0,1)
11.52 7.6842 11.0 (0,1,-1,0)
11.52 7.6841 11.0 (0,1,-1,-1)
20.01 4.4365 1.3 (0,1,-1,1)
20.01 4.4365 1.3 (0,1,-1,-2)
20.01 4.4364 1.3 (0,2,-2,-1)
24.22 3.6745 6.2 (1,1,-2,1)
24.22 3.6745 6.2 (1,1,-2,-2)
24.22 3.6745 6.2 (1,2,-3,-1)
27.20 3.2787 98.9 (2,0,-2,0)
29.62 3.0157 15.1 (2,0,-2,1)
29.62 3.0157 15.1 (2,1,-3,0)
29.62 3.0157 15.1 (2,1,-3,-1)
30.79 2.9044 19.8 (0,1,-1,2)
30.79 2.9044 19.8 (0,2,-2,1)
30.79 2.9044 19.8 (0,1,-1,-3)
30.79 2.9043 19.7 (0,2,-2,-3)
30.79 2.9043 19.8 (0,3,-3,-1)
30.79 2.9043 19.7 (0,3,-3,-2)
33.75 2.6556 74.5 (1,1,-2,2)
33.75 2.6555 74.5 (1,2,-3,1)
33.75 2.6555 74.5 (1,-1,0,3)
33.75 2.6555 74.5 (1,-2,1,3)
33.75 2.6555 74.5 (1,3,-4,-1)
获取直接链接
过于脆弱, // 一旦有人为可读性加上该标志即退化为存储型 XSS。 var peaks = 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1.23044},{"t":78.0125,"i":8.2847,"hkl":"(3,3,-6,3)","d":1.22484},{"t":78.0128,"i":8.2855,"hkl":"(3,-3,0,6)","d":1.22483},{"t":78.0133,"i":8.2812,"hkl":"(3,6,-9,-3)","d":1.22483},{"t":79.189,"i":1.6469,"hkl":"(3,2,-5,4)","d":1.20957},{"t":79.1892,"i":1.6404,"hkl":"(3,4,-7,2)","d":1.20957},{"t":79.1892,"i":1.6469,"hkl":"(3,-2,-1,6)","d":1.20957},{"t":79.1896,"i":1.6396,"hkl":"(3,4,-7,-6)","d":1.20956},{"t":79.1899,"i":1.6453,"hkl":"(3,6,-9,-2)","d":1.20956},{"t":79.19,"i":1.6446,"hkl":"(3,6,-9,-4)","d":1.20956},{"t":79.206,"i":1.5791,"hkl":"(1,2,-3,5)","d":1.20935},{"t":79.2063,"i":1.5794,"hkl":"(1,2,-3,-7)","d":1.20935},{"t":79.2064,"i":1.5745,"hkl":"(1,5,-6,2)","d":1.20935},{"t":79.207,"i":1.5741,"hkl":"(1,5,-6,-7)","d":1.20934},{"t":79.2072,"i":1.5781,"hkl":"(1,7,-8,-2)","d":1.20934},{"t":79.2075,"i":1.5775,"hkl":"(1,7,-8,-5)","d":1.20934},{"t":80.3271,"i":6.3456,"hkl":"(5,1,-6,2)","d":1.19528},{"t":80.3271,"i":12.6941,"hkl":"(5,2,-7,1)","d":1.19528},{"t":80.3272,"i":6.3484,"hkl":"(5,2,-7,-3)","d":1.19528},{"t":80.3273,"i":6.3488,"hkl":"(5,3,-8,-1)","d":1.19528},{"t":80.3273,"i":6.3494,"hkl":"(5,3,-8,-2)","d":1.19527},{"t":80.5178,"i":5.6746,"hkl":"(2,0,-2,6)","d":1.19293},{"t":80.5185,"i":5.6689,"hkl":"(2,6,-8,0)","d":1.19292},{"t":80.519,"i":5.6682,"hkl":"(2,6,-8,-6)","d":1.19291},{"t":82.2423,"i":3.1546,"hkl":"(4,1,-5,4)","d":1.17223},{"t":82.2424,"i":3.1554,"hkl":"(4,-1,-3,5)","d":1.17223},{"t":82.2426,"i":3.1518,"hkl":"(4,4,-8,1)","d":1.17222},{"t":82.2429,"i":3.1585,"hkl":"(4,5,-9,-1)","d":1.17222},{"t":82.2429,"i":3.1523,"hkl":"(4,4,-8,-5)","d":1.17222},{"t":82.2431,"i":3.1581,"hkl":"(4,5,-9,-4)","d":1.17222},{"t":82.2761,"i":3.2504,"hkl":"(0,1,-1,6)","d":1.17183},{"t":82.2762,"i":3.2492,"hkl":"(0,1,-1,-7)","d":1.17183},{"t":82.2767,"i":3.2664,"hkl":"(0,6,-6,1)","d":1.17182},{"t":82.2772,"i":3.2582,"hkl":"(0,7,-7,-1)","d":1.17182},{"t":82.2774,"i":3.2736,"hkl":"(0,6,-6,-7)","d":1.17182},{"t":82.2776,"i":3.2666,"hkl":"(0,7,-7,-6)","d":1.17181},{"t":86.1369,"i":1.9551,"hkl":"(5,2,-7,2)","d":1.12894},{"t":86.1371,"i":1.9554,"hkl":"(5,2,-7,-4)","d":1.12894},{"t":86.1373,"i":1.9605,"hkl":"(5,4,-9,-2)","d":1.12893},{"t":86.878,"i":7.7965,"hkl":"(4,0,-4,5)","d":1.1212},{"t":86.8785,"i":7.7854,"hkl":"(4,5,-9,0)","d":1.1212},{"t":86.8788,"i":7.7742,"hkl":"(4,5,-9,-5)","d":1.1212},{"t":87.2922,"i":1.9245,"hkl":"(5,1,-6,3)","d":1.11695},{"t":87.2923,"i":1.9245,"hkl":"(5,1,-6,-4)","d":1.11695},{"t":87.2923,"i":1.923,"hkl":"(5,3,-8,1)","d":1.11695},{"t":87.2925,"i":1.9226,"hkl":"(5,3,-8,-4)","d":1.11694},{"t":87.2926,"i":1.9222,"hkl":"(5,4,-9,-1)","d":1.11694},{"t":87.2927,"i":1.9221,"hkl":"(5,4,-9,-3)","d":1.11694},{"t":88.0661,"i":1.6313,"hkl":"(0,4,-4,4)","d":1.10912},{"t":88.0667,"i":1.6309,"hkl":"(0,4,-4,-8)","d":1.10911},{"t":88.0677,"i":1.6301,"hkl":"(0,8,-8,-4)","d":1.10911},{"t":88.6345,"i":1.3549,"hkl":"(2,1,-3,6)","d":1.10347},{"t":88.6347,"i":1.3559,"hkl":"(2,-1,-1,7)","d":1.10347},{"t":88.6352,"i":1.3468,"hkl":"(2,6,-8,1)","d":1.10347},{"t":88.6356,"i":1.345,"hkl":"(2,7,-9,-1)","d":1.10346},{"t":88.6358,"i":1.3409,"hkl":"(2,6,-8,-7)","d":1.10346},{"t":88.636,"i":1.3381,"hkl":"(2,-7,5,6)","d":1.10346},{"t":89.6335,"i":1.4994,"hkl":"(3,3,-6,4)","d":1.09375},{"t":89.6336,"i":1.5032,"hkl":"(3,4,-7,3)","d":1.09375},{"t":89.6339,"i":1.4995,"hkl":"(3,3,-6,-7)","d":1.09375},{"t":89.6341,"i":1.5036,"hkl":"(3,4,-7,-7)","d":1.09374},{"t":89.6347,"i":1.5038,"hkl":"(3,7,-10,-3)","d":1.09374},{"t":89.6347,"i":1.5042,"hkl":"(3,7,-10,-4)","d":1.09374},{"t":89.6503,"i":2.5641,"hkl":"(1,4,-5,4)","d":1.09359},{"t":89.6509,"i":2.5643,"hkl":"(1,4,-5,-8)","d":1.09358},{"t":89.6518,"i":2.557,"hkl":"(1,8,-9,-4)","d":1.09357},{"t":89.7211,"i":3.8943,"hkl":"(6,0,-6,0)","d":1.09291}]; // 图例文案(中文站字面量;英文站模板传英文,见 en/page/detail.php) var LBL_MATERIAL_PEAK = '材料衍射峰'; var initialRadiation = 'Cu Kα'; var canvas = document.getElementById('xrd-detail-canvas'); var note = document.getElementById('xrd-note'); var body = document.getElementById('xrd-peaks-body'); var cnt = document.getElementById('xrd-peaks-count'); var sel = document.getElementById('xrd-target'); var link = document.getElementById('xrd-direct-link'); var mpId = "mp-1105965"; function renderChart(ps, radiation) { if (typeof XrdChart === 'undefined' || !canvas || !Array.isArray(ps)) return; var m = 0; ps.forEach(function (p) { if (p.t > m) m = p.t; }); var mt = Math.max(90, Math.ceil((m + 5) / 10) * 10); XrdChart.render(canvas, { materialPeaks: ps, label: radiation, maxTheta: mt, materialPeakLabel: LBL_MATERIAL_PEAK }); } function renderTable(ps) { if (!body) return; var rows = ''; ps.slice(0, 24).forEach(function (pk) { var t = (pk.t != null) ? Number(pk.t).toFixed(2) : ''; var d = (pk.d != null) ? Number(pk.d).toFixed(4) : ''; var i = (pk.i != null) ? Number(pk.i).toFixed(1) : ''; var h = (pk.hkl != null) ? String(pk.hkl).replace(/[<>&]/g, '') : ''; rows += '' + t + '' + d + '' + i + '' + h + ''; }); body.innerHTML = rows; if (cnt) cnt.textContent = Math.min(ps.length, 24); } function updateLink(target) { if (link) link.href = location.origin + '/api/v1/materials/' + encodeURIComponent(mpId) + '/xrd?format=raw&target=' + encodeURIComponent(target); } // 初始渲染(服务端已预取默认靶材的图谱) renderChart(peaks, initialRadiation); if (sel) updateLink(sel.value); // 切换靶材:重新拉取该靶材的衍射图谱并刷新图表 / 表格 / 直接链接 if (sel) { var xrdSeq = 0; sel.addEventListener('change', function () { var t = sel.value; updateLink(t); var my = ++xrdSeq; // 先清空 loading 态,避免请求失败后按钮一直停在“切换中” if (note) note.textContent = '正在加载 ' + t + ' 图谱…'; fetch('/api/v1/materials/' + encodeURIComponent(mpId) + '/xrd?target=' + encodeURIComponent(t)) .then(function (r) { if (!r.ok) throw new Error('HTTP ' + r.status); return r.json(); }) .then(function (res) { // 竞态防护:快速切换靶材时,先发的请求可能后到,丢弃过期响应 if (my !== xrdSeq) return; if (!res.success || !res.data || !Array.isArray(res.data.peaks) || !res.data.peaks.length) { throw new Error(res.error || '该靶材暂无衍射数据'); } var d = res.data; if (note) note.textContent = '横轴为 2θ (°),纵轴为相对强度,' + d.radiation + ' , λ=' + d.wavelength + ' Å'; renderChart(d.peaks, d.radiation); renderTable(d.peaks); }) .catch(function (e) { if (my !== xrdSeq) return; // 恢复服务端预取的默认靶材视图,并明确提示失败原因 // (旧实现是空 catch,静默失败会让图表停留在上一个靶材的数据而用户毫不知情) if (note) note.textContent = '切换靶材失败:' + (e && e.message ? e.message : '未知错误'); renderChart(peaks, initialRadiation); renderTable(peaks); }); }); } })();

能量属性

形成能/原子
-0.28900
eV/atom
能量/原子
-4.03313
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-41.5669
eV/atom
体积/原子
27.94
ų
c/a 比
1.3531

电子属性

金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV

磁性属性

磁性
Yes
总磁矩
0.0000
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.000000
μB/ų

弹性属性

弹性数据暂不开放

特征分析

元素组成(原子分数)
组成信息
主元 / 基质元素
Er · 0.625
元素家族
N/A
溶质分数
0.375
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.599
家族
Binary Alloy
基质元素
Er · 0.625

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-1105965
参考引用

The crystal structure and related material properties of Er5Tl3 were obtained from the Materials Project database (MP-ID: mp-1105965, database version v2026.04.13).

文献引用

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# generated using pymatgen
data_Er5Tl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55745049
_cell_length_b   8.87284045
_cell_length_c   8.87291380
_cell_angle_alpha   119.99936749
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er5Tl3
_chemical_formula_sum   'Er10 Tl6'
_cell_volume   447.09246873
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Er  Er0  1  0.49999532  0.33328558  0.66657656  1.0
  Er  Er1  1  0.49999425  0.66669878  0.33342236  1.0
  Er  Er2  1  0.99999532  0.66671442  0.33342344  1.0
  Er  Er3  1  0.99999425  0.33330122  0.66657764  1.0
  Er  Er4  1  0.75001015  0.23567601  0.00000264  1.0
  Er  Er5  1  0.75000193  0.76433175  0.76428448  1.0
  Er  Er6  1  0.75000339  0.00004967  0.23570983  1.0
  Er  Er7  1  0.25001015  0.76432399  0.99999736  1.0
  Er  Er8  1  0.25000193  0.23566825  0.23571552  1.0
  Er  Er9  1  0.25000339  0.99995033  0.76429017  1.0
  Tl  Tl10  1  0.74999536  0.59819343  0.00000011  1.0
  Tl  Tl11  1  0.74999944  0.40182150  0.40181760  1.0
  Tl  Tl12  1  0.74999915  0.00000321  0.59818094  1.0
  Tl  Tl13  1  0.24999536  0.40180657  -0.00000011  1.0
  Tl  Tl14  1  0.24999944  0.59817850  0.59818240  1.0
  Tl  Tl15  1  0.24999915  -0.00000321  0.40181906  1.0
获取直接链接