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HEAS Data Platform · 材料科学计算数据库

Tb7Rh3

传统材料 TRA

MP-ID: mp-1106174 · 空间群: P6_3mc (#186)

基础信息

化学式
Tb7Rh3
MP-ID
mp-1106174
元素数
2
位点数
20
密度
9.1582
g/cm³
体积
515.37
ų
晶胞参数 a
6.1977
Å
晶胞参数 b
9.7990
Å
晶胞参数 c
9.7990
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P6_3mc
点群
6mm
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
17.72 5.0051 6.8 (1,-1,0,0)
17.72 5.0051 6.8 (1,0,-1,-1)
17.72 5.0050 6.9 (1,1,-2,-1)
17.72 5.0050 6.8 (1,-1,0,1)
17.72 5.0049 6.8 (1,1,-2,0)
17.72 5.0049 6.8 (1,0,-1,1)
18.11 4.8995 3.1 (0,2,-2,-1)
18.11 4.8995 3.1 (0,1,-1,-2)
18.11 4.8995 3.1 (0,1,-1,1)
25.44 3.5012 1.2 (1,-2,1,0)
25.44 3.5012 1.2 (1,0,-1,-2)
25.44 3.5012 1.2 (1,2,-3,-2)
25.44 3.5012 1.2 (1,-2,1,2)
25.44 3.5011 1.2 (1,2,-3,0)
25.44 3.5011 1.2 (1,0,-1,2)
27.81 3.2075 14.2 (0,3,-3,-2)
27.81 3.2075 14.2 (0,3,-3,-1)
27.81 3.2075 14.2 (0,2,-2,-3)
27.81 3.2075 14.2 (0,1,-1,-3)
27.81 3.2075 14.2 (0,2,-2,1)
27.81 3.2075 14.2 (0,1,-1,2)
28.81 3.0988 18.8 (2,0,-2,0)
30.72 2.9109 100.0 (2,0,-2,-1)
30.72 2.9108 50.1 (2,1,-3,-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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// 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-1106174"; 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
-0.59933
eV/atom
能量/原子
-6.05513
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-29.7518
eV/atom
体积/原子
25.77
ų
c/a 比
1.5811

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
Tb · 0.700
元素家族
N/A
溶质分数
0.300
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.723
家族
Binary Alloy
基质元素
Tb · 0.700

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-1106174
参考引用

The crystal structure and related material properties of Tb7Rh3 were obtained from the Materials Project database (MP-ID: mp-1106174, 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_Tb7Rh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19766051
_cell_length_b   9.79902498
_cell_length_c   9.79899665
_cell_angle_alpha   120.00022492
_cell_angle_beta   90.00107083
_cell_angle_gamma   90.00095888
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb7Rh3
_chemical_formula_sum   'Tb14 Rh6'
_cell_volume   515.37328705
_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
  Tb  Tb0  1  0.46163455  0.33337882  0.66665826  1.0
  Tb  Tb1  1  0.96164499  0.66662618  0.33334821  1.0
  Tb  Tb2  1  0.25373777  0.12379201  0.87625385  1.0
  Tb  Tb3  1  0.25371549  0.75242535  0.87618774  1.0
  Tb  Tb4  1  0.25373475  0.12383078  0.24756667  1.0
  Tb  Tb5  1  0.75373048  0.87624599  0.12373541  1.0
  Tb  Tb6  1  0.75371160  0.24753210  0.12379482  1.0
  Tb  Tb7  1  0.75372346  0.87620335  0.75248224  1.0
  Tb  Tb8  1  0.44202320  0.54105695  0.45894789  1.0
  Tb  Tb9  1  0.44208787  0.91788210  0.45894741  1.0
  Tb  Tb10  1  0.44204673  0.54105856  0.08212660  1.0
  Tb  Tb11  1  0.94202544  0.45887209  0.54111076  1.0
  Tb  Tb12  1  0.94209674  0.08225265  0.54111926  1.0
  Tb  Tb13  1  0.94204320  0.45887031  0.91774244  1.0
  Rh  Rh14  1  0.18133765  0.81056257  0.18941578  1.0
  Rh  Rh15  1  0.18133392  0.37887777  0.18948629  1.0
  Rh  Rh16  1  0.18135103  0.81050908  0.62113121  1.0
  Rh  Rh17  1  0.68134121  0.18950332  0.81049277  1.0
  Rh  Rh18  1  0.68134027  0.62095936  0.81042438  1.0
  Rh  Rh19  1  0.68133964  0.18956266  0.37902798  1.0
获取直接链接