BaBiAu

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-31140 · 空间群: P6_3/mmc (#194)

Materials Project API

基础信息

化学式

BaBiAu

MP-ID

mp-31140

元素数

位点数

密度

9.0012

g/cm³

体积

200.45

Å³

晶胞参数 a

5.7502

晶胞参数 b

5.7502

晶胞参数 c

7.0002

α 角

90.00

β 角

90.00

γ 角

120.00

空间群

P6_3/mmc

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 21）

2θ	d (Å)	I	hkl
21.90	4.0578	6.5	(1,0,-1,1)
25.45	3.5001	3.8	(0,0,0,2)
31.11	2.8751	100.0	(2,-1,-1,0)
31.24	2.8635	92.7	(1,0,-1,2)
38.37	2.3459	1.7	(2,0,-2,1)
40.61	2.2217	6.6	(2,-1,-1,2)
42.80	2.1129	1.3	(1,0,-1,3)
44.66	2.0289	35.2	(2,0,-2,2)
50.19	1.8176	1.7	(3,-1,-2,1)
52.27	1.7501	7.9	(0,0,0,4)
55.35	1.6599	20.1	(3,0,-3,0)
55.43	1.6577	37.5	(3,-1,-2,2)
61.86	1.4998	2.0	(3,0,-3,2)
62.09	1.4949	28.5	(2,-1,-1,4)
64.86	1.4375	12.6	(4,-2,-2,0)
70.87	1.3298	1.3	(4,-2,-2,2)
73.75	1.2847	16.4	(4,-1,-3,2)
79.60	1.2044	14.5	(3,0,-3,4)
82.18	1.1730	6.3	(4,0,-4,2)
85.48	1.1359	5.8	(1,0,-1,6)
87.90	1.1108	11.7	(4,-2,-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":21.9039,"i":6.462,"hkl":"(1,0,-1,1)","d":4.05779},{"t":25.4482,"i":3.8117,"hkl":"(0,0,0,2)","d":3.5001},{"t":31.1071,"i":100,"hkl":"(2,-1,-1,0)","d":2.87508},{"t":31.2357,"i":92.7467,"hkl":"(1,0,-1,2)","d":2.86354},{"t":38.3704,"i":1.7461,"hkl":"(2,0,-2,1)","d":2.34591},{"t":40.6083,"i":6.6126,"hkl":"(2,-1,-1,2)","d":2.22165},{"t":42.7975,"i":1.3267,"hkl":"(1,0,-1,3)","d":2.11294},{"t":44.6637,"i":35.1981,"hkl":"(2,0,-2,2)","d":2.02889},{"t":50.192,"i":1.734,"hkl":"(3,-1,-2,1)","d":1.81762},{"t":52.2733,"i":7.9132,"hkl":"(0,0,0,4)","d":1.75005},{"t":55.3467,"i":20.0523,"hkl":"(3,0,-3,0)","d":1.65993},{"t":55.4276,"i":37.4843,"hkl":"(3,-1,-2,2)","d":1.6577},{"t":61.8629,"i":1.9547,"hkl":"(3,0,-3,2)","d":1.49981},{"t":62.089,"i":28.5435,"hkl":"(2,-1,-1,4)","d":1.49489},{"t":64.8613,"i":12.5605,"hkl":"(4,-2,-2,0)","d":1.43754},{"t":70.8656,"i":1.33,"hkl":"(4,-2,-2,2)","d":1.32975},{"t":73.7486,"i":16.4388,"hkl":"(4,-1,-3,2)","d":1.28474},{"t":79.6009,"i":14.4553,"hkl":"(3,0,-3,4)","d":1.20435},{"t":82.1803,"i":6.3022,"hkl":"(4,0,-4,2)","d":1.17296},{"t":85.4785,"i":5.8045,"hkl":"(1,0,-1,6)","d":1.13594},{"t":87.8964,"i":11.7366,"hkl":"(4,-2,-2,4)","d":1.11082}]; // 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-31140"; 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

-0.27776

eV/atom

能量/原子

-3.30539

eV/atom

凸包距离

0.4117

eV/atom

未修正能量

-3.3054

eV/atom

体积/原子

33.41

Å³

c/a 比

1.2174

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

0.0004

μB

磁有序

磁性位点数

磁化强度/体积

0.000000

μB/Å³

弹性属性

K_VRH

38.213

GPa

G_VRH

-137.081

GPa

杨氏模量 E

GPa

泊松比 ν

Pugh 比 K/G

-0.279

维氏硬度估算

GPa

韧性

Ductile

各向异性

143.852

拉梅 λ

129.600

GPa

特征分析

元素组成（原子分数）

组成信息

主元 / 基质元素

Ba · 0.333

元素家族

N/A

溶质分数

0.667

间隙分数

0.000

ROM 混合特征雷达

评级与分类

评级 Tier

评分

0.230

家族

Ba-rich Multi-Component

基质元素

Ba · 0.333

关联任务

关联的计算任务 ID（5 个）

aaacizjy aaaddntd aaadswdi aaaeuhyq aaafxgnu

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-31140

参考引用

The crystal structure and related material properties of BaBiAu were obtained from the Materials Project database (MP-ID: mp-31140, 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_BaBiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75015002
_cell_length_b   5.75015002
_cell_length_c   7.00019600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000024
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBiAu
_chemical_formula_sum   'Ba2 Bi2 Au2'
_cell_volume   200.44682512
_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
  Ba  Ba0  1  0.66666700  0.33333300  0.75000000  1.0
  Ba  Ba1  1  0.33333300  0.66666700  0.25000000  1.0
  Bi  Bi2  1  0.33333300  0.66666700  0.75000000  1.0
  Bi  Bi3  1  0.66666700  0.33333300  0.25000000  1.0
  Au  Au4  1  0.00000000  0.00000000  0.00000000  1.0
  Au  Au5  1  0.00000000  0.00000000  0.50000000  1.0

获取直接链接