BaCuBi

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-31145 · 空间群: P6_3/mmc (#194)

Materials Project API

基础信息

化学式

BaCuBi

MP-ID

mp-31145

元素数

位点数

密度

7.1785

g/cm³

体积

189.62

Å³

晶胞参数 a

4.7648

晶胞参数 b

4.7648

晶胞参数 c

9.6438

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 24）

2θ	d (Å)	I	hkl
18.40	4.8219	13.1	(0,0,0,2)
23.45	3.7938	30.1	(1,0,-1,1)
28.47	3.1352	100.0	(1,0,-1,2)
35.40	2.5359	11.0	(1,0,-1,3)
37.30	2.4110	18.7	(0,0,0,4)
37.76	2.3824	54.2	(2,-1,-1,0)
42.31	2.1359	6.8	(2,-1,-1,2)
42.31	2.1359	3.4	(1,1,-2,2)
44.93	2.0176	2.0	(2,-2,0,1)
44.93	2.0176	3.9	(2,0,-2,1)
47.96	1.8969	7.9	(2,-2,0,2)
47.96	1.8969	15.9	(2,0,-2,2)
52.36	1.7473	1.3	(1,-1,0,5)
52.36	1.7473	2.6	(1,0,-1,5)
52.72	1.7364	1.3	(2,-2,0,3)
52.72	1.7364	2.5	(2,0,-2,3)
54.12	1.6946	38.2	(2,-1,-1,4)
60.09	1.5397	1.8	(3,-2,-1,1)
60.09	1.5397	3.5	(3,-1,-2,1)
61.96	1.4977	11.1	(1,0,-1,6)
62.60	1.4840	7.2	(3,-2,-1,2)
62.60	1.4840	14.3	(3,-1,-2,2)
66.34	1.4090	1.3	(2,0,-2,5)
66.65	1.4032	4.0	(3,-1,-2,3)

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":18.3997,"i":13.08,"hkl":"(0,0,0,2)","d":4.82191},{"t":23.4491,"i":30.1123,"hkl":"(1,0,-1,1)","d":3.79376},{"t":28.4694,"i":100,"hkl":"(1,0,-1,2)","d":3.13517},{"t":35.3959,"i":11.0142,"hkl":"(1,0,-1,3)","d":2.53593},{"t":37.2965,"i":18.675,"hkl":"(0,0,0,4)","d":2.41096},{"t":37.76,"i":54.1538,"hkl":"(2,-1,-1,0)","d":2.38242},{"t":42.3145,"i":6.7722,"hkl":"(2,-1,-1,2)","d":2.13593},{"t":42.3145,"i":3.3861,"hkl":"(1,1,-2,2)","d":2.13593},{"t":44.9279,"i":1.9633,"hkl":"(2,-2,0,1)","d":2.01758},{"t":44.9279,"i":3.9266,"hkl":"(2,0,-2,1)","d":2.01758},{"t":47.9596,"i":7.9465,"hkl":"(2,-2,0,2)","d":1.89688},{"t":47.9596,"i":15.893,"hkl":"(2,0,-2,2)","d":1.89688},{"t":52.3613,"i":1.2917,"hkl":"(1,-1,0,5)","d":1.74731},{"t":52.3613,"i":2.5835,"hkl":"(1,0,-1,5)","d":1.74731},{"t":52.7171,"i":1.2678,"hkl":"(2,-2,0,3)","d":1.73636},{"t":52.7171,"i":2.5355,"hkl":"(2,0,-2,3)","d":1.73636},{"t":54.1197,"i":38.2191,"hkl":"(2,-1,-1,4)","d":1.69462},{"t":60.094,"i":1.7643,"hkl":"(3,-2,-1,1)","d":1.53965},{"t":60.094,"i":3.5286,"hkl":"(3,-1,-2,1)","d":1.53965},{"t":61.9596,"i":11.0908,"hkl":"(1,0,-1,6)","d":1.4977},{"t":62.5976,"i":7.1714,"hkl":"(3,-2,-1,2)","d":1.48396},{"t":62.5976,"i":14.3429,"hkl":"(3,-1,-2,2)","d":1.48396},{"t":66.3429,"i":1.3486,"hkl":"(2,0,-2,5)","d":1.40898},{"t":66.6508,"i":3.9962,"hkl":"(3,-1,-2,3)","d":1.40322},{"t":68.1766,"i":3.1989,"hkl":"(3,-3,0,0)","d":1.37549},{"t":68.1766,"i":6.3979,"hkl":"(3,0,-3,0)","d":1.37549},{"t":70.702,"i":1.4822,"hkl":"(2,-1,-1,6)","d":1.33243},{"t":71.2993,"i":1.4472,"hkl":"(3,0,-3,2)","d":1.32273},{"t":72.3052,"i":1.6202,"hkl":"(1,0,-1,7)","d":1.30678},{"t":74.8898,"i":6.4351,"hkl":"(2,0,-2,6)","d":1.26796},{"t":78.9395,"i":1.7603,"hkl":"(3,-1,-2,5)","d":1.21277},{"t":79.5112,"i":2.108,"hkl":"(0,0,0,8)","d":1.20548},{"t":80.3715,"i":4.1072,"hkl":"(3,-3,0,4)","d":1.19473},{"t":80.3715,"i":8.2145,"hkl":"(3,0,-3,4)","d":1.19473},{"t":80.6578,"i":4.0724,"hkl":"(4,-2,-2,0)","d":1.19121},{"t":80.6578,"i":2.0362,"hkl":"(2,2,-4,0)","d":1.19121},{"t":84.5758,"i":1.1515,"hkl":"(2,0,-2,7)","d":1.14574},{"t":85.4262,"i":1.5086,"hkl":"(4,-1,-3,1)","d":1.1365},{"t":87.0618,"i":6.0082,"hkl":"(3,-1,-2,6)","d":1.11931},{"t":87.0618,"i":3.0041,"hkl":"(2,1,-3,6)","d":1.11931},{"t":87.6272,"i":2.9666,"hkl":"(4,-3,-1,2)","d":1.11354},{"t":87.6272,"i":2.9666,"hkl":"(4,-1,-3,2)","d":1.11354},{"t":87.6272,"i":2.9666,"hkl":"(3,1,-4,2)","d":1.11354}]; // 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-31145"; 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

-0.53662

eV/atom

能量/原子

-3.83936

eV/atom

凸包距离

0.0411

eV/atom

未修正能量

-3.8394

eV/atom

体积/原子

31.60

Å³

c/a 比

2.0240

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

0.0000

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

38.096

GPa

G_VRH

24.080

GPa

杨氏模量 E

59.668

GPa

泊松比 ν

0.239

Pugh 比 K/G

1.582

维氏硬度估算

GPa

韧性

Ductile

各向异性

0.198

拉梅 λ

22.043

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

0.402

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）

aaadmqfa aaadtajy aaaerago aaafaffu aaafxhje

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-31145

参考引用

The crystal structure and related material properties of BaCuBi were obtained from the Materials Project database (MP-ID: mp-31145, 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_BaCuBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76483462
_cell_length_b   4.76483462
_cell_length_c   9.64382300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000855
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuBi
_chemical_formula_sum   'Ba2 Cu2 Bi2'
_cell_volume   189.61622123
_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  0.00000000  0.00000000  0.50000000  1.0
  Ba  Ba1  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu2  1  0.66666700  0.33333300  0.75000000  1.0
  Cu  Cu3  1  0.33333300  0.66666700  0.25000000  1.0
  Bi  Bi4  1  0.33333300  0.66666700  0.75000000  1.0
  Bi  Bi5  1  0.66666700  0.33333300  0.25000000  1.0

获取直接链接