AlAs

传统材料 TRA 弹性数据 ELA

MP-ID: mp-11209 · 空间群: P6_3/mmc (#194)

Materials Project API

基础信息

化学式

AlAs

MP-ID

mp-11209

元素数

位点数

密度

4.5499

g/cm³

体积

74.38

Å³

晶胞参数 a

3.7849

晶胞参数 b

3.7849

晶胞参数 c

5.9955

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
27.21	3.2778	2.0	(1,0,-1,0)
29.80	2.9978	15.6	(0,0,0,2)
31.10	2.8761	100.0	(1,0,-1,1)
31.10	2.8761	50.0	(1,-1,0,1)
40.79	2.2121	67.8	(1,0,-1,2)
48.08	1.8925	17.6	(1,1,-2,0)
48.08	1.8925	35.2	(2,-1,-1,0)
53.72	1.7064	20.9	(1,0,-1,3)
53.72	1.7064	10.4	(1,-1,0,3)
57.60	1.6003	4.8	(1,1,-2,2)
57.60	1.6003	9.6	(2,-1,-1,2)
58.37	1.5809	16.2	(2,0,-2,1)
58.37	1.5809	8.1	(2,-2,0,1)
61.91	1.4989	8.2	(0,0,0,4)
64.84	1.4380	11.2	(2,0,-2,2)
64.84	1.4380	5.6	(2,-2,0,2)
74.94	1.2673	7.7	(2,0,-2,3)
74.94	1.2673	3.8	(2,-2,0,3)
78.90	1.2133	6.7	(2,1,-3,1)
78.90	1.2133	6.7	(3,-1,-2,1)
78.90	1.2133	6.7	(3,-2,-1,1)
82.01	1.1750	7.3	(1,1,-2,4)
82.01	1.1750	14.7	(2,-1,-1,4)
84.65	1.1450	5.4	(2,1,-3,2)

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":27.206,"i":1.9831,"hkl":"(1,0,-1,0)","d":3.27782},{"t":29.804,"i":15.6201,"hkl":"(0,0,0,2)","d":2.99775},{"t":31.0962,"i":100,"hkl":"(1,0,-1,1)","d":2.87606},{"t":31.0962,"i":50,"hkl":"(1,-1,0,1)","d":2.87606},{"t":40.7908,"i":67.7751,"hkl":"(1,0,-1,2)","d":2.21213},{"t":48.0789,"i":17.6153,"hkl":"(1,1,-2,0)","d":1.89245},{"t":48.079,"i":35.2306,"hkl":"(2,-1,-1,0)","d":1.89245},{"t":53.7177,"i":20.8647,"hkl":"(1,0,-1,3)","d":1.70635},{"t":53.7177,"i":10.4323,"hkl":"(1,-1,0,3)","d":1.70635},{"t":57.5993,"i":4.7989,"hkl":"(1,1,-2,2)","d":1.60025},{"t":57.5993,"i":9.5978,"hkl":"(2,-1,-1,2)","d":1.60025},{"t":58.3716,"i":16.1742,"hkl":"(2,0,-2,1)","d":1.58091},{"t":58.3717,"i":8.0871,"hkl":"(2,-2,0,1)","d":1.58091},{"t":61.9057,"i":8.168,"hkl":"(0,0,0,4)","d":1.49888},{"t":64.8363,"i":11.2277,"hkl":"(2,0,-2,2)","d":1.43803},{"t":64.8363,"i":5.6139,"hkl":"(2,-2,0,2)","d":1.43803},{"t":74.9377,"i":7.6918,"hkl":"(2,0,-2,3)","d":1.26727},{"t":74.9377,"i":3.8459,"hkl":"(2,-2,0,3)","d":1.26727},{"t":78.9005,"i":6.7035,"hkl":"(2,1,-3,1)","d":1.21327},{"t":78.9005,"i":6.7035,"hkl":"(3,-1,-2,1)","d":1.21327},{"t":78.9005,"i":6.7035,"hkl":"(3,-2,-1,1)","d":1.21327},{"t":82.0082,"i":7.3309,"hkl":"(1,1,-2,4)","d":1.17498},{"t":82.0083,"i":14.6617,"hkl":"(2,-1,-1,4)","d":1.17498},{"t":84.6458,"i":5.3565,"hkl":"(2,1,-3,2)","d":1.14497},{"t":84.6459,"i":5.3565,"hkl":"(3,-1,-2,2)","d":1.14497},{"t":84.6459,"i":5.3565,"hkl":"(3,-2,-1,2)","d":1.14497},{"t":86.4059,"i":5.4118,"hkl":"(1,0,-1,5)","d":1.12611},{"t":86.4059,"i":2.7059,"hkl":"(1,-1,0,5)","d":1.12611},{"t":89.7526,"i":6.0061,"hkl":"(3,0,-3,0)","d":1.09261},{"t":89.7526,"i":3.0031,"hkl":"(3,-3,0,0)","d":1.09261}]; // 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-11209"; 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

-0.37875

eV/atom

能量/原子

-11.09856

eV/atom

凸包距离

0.2483

eV/atom

未修正能量

-4.4392

eV/atom

体积/原子

18.60

Å³

c/a 比

1.5841

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

0.0006

μB

磁有序

磁性位点数

磁化强度/体积

0.000010

μB/Å³

弹性属性

K_VRH

82.001

GPa

G_VRH

37.331

GPa

杨氏模量 E

97.237

GPa

泊松比 ν

0.302

Pugh 比 K/G

2.197

维氏硬度估算

GPa

韧性

Brittle

各向异性

0.114

拉梅 λ

57.114

GPa

特征分析

元素组成（原子分数）

组成信息

主元 / 基质元素

Al · 0.500

元素家族

N/A

溶质分数

0.500

间隙分数

0.000

ROM 混合特征雷达

评级与分类

评级 Tier

评分

0.544

家族

Al-based Alloy

基质元素

Al · 0.500

关联任务

关联的计算任务 ID（5 个）

aaadmqir aaadslzn aaadxmjg aaaeupbw aaafsqym

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-11209

参考引用

The crystal structure and related material properties of AlAs were obtained from the Materials Project database (MP-ID: mp-11209, 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_AlAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.78490089
_cell_length_b   3.78490089
_cell_length_c   5.99550100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998058
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAs
_chemical_formula_sum   'Al2 As2'
_cell_volume   74.38154922
_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
  Al  Al0  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al1  1  0.00000000  0.00000000  0.50000000  1.0
  As  As2  1  0.33333300  0.66666700  0.25000000  1.0
  As  As3  1  0.66666700  0.33333300  0.75000000  1.0

获取直接链接