TiBe12

传统材料 TRA 弹性数据 ELA

MP-ID: mp-11280 · 空间群: P6/mmm (#191)

Materials Project API

基础信息

化学式

TiBe12

MP-ID

mp-11280

元素数

位点数

密度

2.2824

g/cm³

体积

113.51

Å³

晶胞参数 a

4.2288

晶胞参数 b

4.2288

晶胞参数 c

7.3292

α 角

90.00

β 角

90.00

γ 角

120.00

空间群

P6/mmm

点群

6/mmm

晶体系统

Hexagonal

Bravais 格子

稳定性

堆积分数

0.7405

X 射线衍射

衍射图谱

靶材 / 辐射源

横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å

衍射峰（Top 24）

2θ	d (Å)	I	hkl
12.08	7.3292	100.0	(0,0,0,1)
24.29	3.6646	9.5	(0,0,0,2)
24.30	3.6622	37.4	(1,0,-1,0)
27.22	3.2760	74.2	(1,0,-1,1)
34.63	2.5904	46.3	(1,0,-1,2)
36.79	2.4431	9.6	(0,0,0,3)
42.77	2.1144	33.3	(2,-1,-1,0)
44.58	2.0323	42.8	(1,0,-1,3)
44.60	2.0315	18.3	(2,-1,-1,1)
49.76	1.8323	12.6	(0,0,0,4)
49.79	1.8314	16.8	(1,1,-2,2)
49.79	1.8314	33.5	(2,-1,-1,2)
49.80	1.8311	27.8	(2,0,-2,0)
51.44	1.7765	13.2	(2,0,-2,1)
56.13	1.6386	1.1	(1,0,-1,4)
57.66	1.5988	18.6	(2,-1,-1,3)
63.46	1.4658	2.0	(0,0,0,5)
63.49	1.4652	10.0	(2,0,-2,3)
67.66	1.3847	7.5	(2,-1,-1,4)
67.69	1.3842	3.5	(3,-1,-2,0)
69.01	1.3609	5.0	(1,0,-1,5)
69.05	1.3602	5.6	(3,-1,-2,1)
69.05	1.3602	2.8	(3,-2,-1,1)
73.06	1.2952	8.9	(2,0,-2,4)

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 = [{"t":12.0757,"i":100,"hkl":"(0,0,0,1)","d":7.32915},{"t":24.2882,"i":9.4811,"hkl":"(0,0,0,2)","d":3.66457},{"t":24.3039,"i":37.4012,"hkl":"(1,0,-1,0)","d":3.66224},{"t":27.2212,"i":74.234,"hkl":"(1,0,-1,1)","d":3.27602},{"t":34.6276,"i":46.3084,"hkl":"(1,0,-1,2)","d":2.59042},{"t":36.7888,"i":9.6177,"hkl":"(0,0,0,3)","d":2.44305},{"t":42.7667,"i":33.2679,"hkl":"(2,-1,-1,0)","d":2.11439},{"t":44.5839,"i":42.7602,"hkl":"(1,0,-1,3)","d":2.03234},{"t":44.6024,"i":18.2666,"hkl":"(2,-1,-1,1)","d":2.03154},{"t":49.7629,"i":12.5978,"hkl":"(0,0,0,4)","d":1.83229},{"t":49.7883,"i":16.7661,"hkl":"(1,1,-2,2)","d":1.83141},{"t":49.7883,"i":33.5321,"hkl":"(2,-1,-1,2)","d":1.83141},{"t":49.7968,"i":27.8254,"hkl":"(2,0,-2,0)","d":1.83112},{"t":51.4372,"i":13.1626,"hkl":"(2,0,-2,1)","d":1.77651},{"t":56.1288,"i":1.0794,"hkl":"(1,0,-1,4)","d":1.63864},{"t":57.6579,"i":18.6367,"hkl":"(2,-1,-1,3)","d":1.59877},{"t":63.4614,"i":1.9771,"hkl":"(0,0,0,5)","d":1.46583},{"t":63.4903,"i":10.0312,"hkl":"(2,0,-2,3)","d":1.46523},{"t":67.6615,"i":7.4905,"hkl":"(2,-1,-1,4)","d":1.3847},{"t":67.6895,"i":3.4816,"hkl":"(3,-1,-2,0)","d":1.3842},{"t":69.0118,"i":4.9629,"hkl":"(1,0,-1,5)","d":1.36087},{"t":69.0534,"i":5.5934,"hkl":"(3,-1,-2,1)","d":1.36015},{"t":69.0534,"i":2.7967,"hkl":"(3,-2,-1,1)","d":1.36015},{"t":73.055,"i":8.893,"hkl":"(2,0,-2,4)","d":1.29521},{"t":73.0754,"i":2.7877,"hkl":"(2,1,-3,2)","d":1.2949},{"t":73.0754,"i":5.5754,"hkl":"(3,-1,-2,2)","d":1.2949},{"t":78.3241,"i":5.0953,"hkl":"(3,0,-3,0)","d":1.22075},{"t":79.5763,"i":3.1667,"hkl":"(2,-1,-1,5)","d":1.20466},{"t":79.6026,"i":13.9088,"hkl":"(3,-1,-2,3)","d":1.20432},{"t":79.6158,"i":2.6532,"hkl":"(3,0,-3,1)","d":1.20416},{"t":83.4097,"i":5.2733,"hkl":"(1,0,-1,6)","d":1.15877},{"t":83.4619,"i":10.8578,"hkl":"(3,0,-3,2)","d":1.15817},{"t":84.704,"i":5.0763,"hkl":"(2,0,-2,5)","d":1.14434},{"t":89.8153,"i":5.2046,"hkl":"(3,0,-3,3)","d":1.09201}]; // 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-11280"; 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

-0.06213

eV/atom

能量/原子

-4.12124

eV/atom

凸包距离

0.0856

eV/atom

未修正能量

-4.1212

eV/atom

体积/原子

8.73

Å³

c/a 比

1.7332

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

总磁矩

0.0018

μB

磁有序

磁性位点数

磁化强度/体积

0.000020

μB/Å³

弹性属性

K_VRH

122.106

GPa

G_VRH

39.713

GPa

杨氏模量 E

107.486

GPa

泊松比 ν

0.353

Pugh 比 K/G

3.075

维氏硬度估算

1.631

GPa

韧性

Brittle

各向异性

7.854

拉梅 λ

95.631

GPa

特征分析

元素组成（原子分数）

组成信息

主元 / 基质元素

Be · 0.923

元素家族

Alkali-AlkEarth

溶质分数

0.077

间隙分数

0.000

弹性模量对比 (GPa)

弹性特征

弹性各向异性 A^U

7.8540

均匀泊松比 ν

0.3530

Debye 温度

678.2

声速

4,691.9

m/s

均匀度

0.3530

关联任务

关联的计算任务 ID（5 个）

aaadctlr aaadmwxc aaadsyse aaaetxvq aaafyhnq

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-11280

参考引用

The crystal structure and related material properties of TiBe12 were obtained from the Materials Project database (MP-ID: mp-11280, 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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# generated using pymatgen
data_TiBe12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22878591
_cell_length_b   4.22878591
_cell_length_c   7.32914900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999860
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBe12
_chemical_formula_sum   'Ti1 Be12'
_cell_volume   113.50515507
_cell_formula_units_Z   1
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
  Ti  Ti0  1  0.00000000  0.00000000  0.00000000  1.0
  Be  Be1  1  0.33333300  0.66666700  0.00000000  1.0
  Be  Be2  1  0.66666700  0.33333300  0.00000000  1.0
  Be  Be3  1  0.33333300  0.66666700  0.50000000  1.0
  Be  Be4  1  0.66666700  0.33333300  0.50000000  1.0
  Be  Be5  1  0.00000000  0.00000000  0.34749400  1.0
  Be  Be6  1  0.00000000  0.00000000  0.65250600  1.0
  Be  Be7  1  0.50000000  0.00000000  0.24055600  1.0
  Be  Be8  1  0.50000000  0.50000000  0.24055600  1.0
  Be  Be9  1  0.00000000  0.50000000  0.24055600  1.0
  Be  Be10  1  0.50000000  0.00000000  0.75944400  1.0
  Be  Be11  1  0.50000000  0.50000000  0.75944400  1.0
  Be  Be12  1  0.00000000  0.50000000  0.75944400  1.0

获取直接链接