CaHg2

传统材料 TRA 弹性数据 ELA

MP-ID: mp-11287 · 空间群: P6/mmm (#191)

Materials Project API

基础信息

化学式

CaHg2

MP-ID

mp-11287

元素数

位点数

密度

9.6403

g/cm³

体积

76.01

Å³

晶胞参数 a

4.9501

晶胞参数 b

4.9501

晶胞参数 c

3.5818

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

Yes

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
20.72	4.2869	49.2	(1,0,-1,0)
24.86	3.5818	56.3	(0,0,0,1)
32.58	2.7486	80.0	(1,0,-1,1)
36.30	2.4750	100.0	(2,-1,-1,0)
42.16	2.1434	8.6	(2,0,-2,0)
44.50	2.0362	50.4	(1,1,-2,1)
44.50	2.0362	25.2	(2,-1,-1,1)
49.56	1.8393	24.6	(2,0,-2,1)
50.99	1.7909	12.7	(0,0,0,2)
55.62	1.6525	7.9	(1,0,-1,2)
56.82	1.6203	7.4	(3,-1,-2,0)
62.96	1.4763	24.0	(3,-1,-2,1)
64.19	1.4509	38.3	(2,-1,-1,2)
65.30	1.4290	18.2	(3,0,-3,0)
68.24	1.3743	4.4	(2,0,-2,2)
71.02	1.3272	19.7	(3,0,-3,1)
77.07	1.2375	11.5	(4,-2,-2,0)
79.83	1.2015	6.0	(3,-1,-2,2)
80.44	1.1939	2.4	(0,0,0,3)
80.84	1.1890	2.9	(4,-1,-3,0)
82.46	1.1697	13.7	(4,-2,-2,1)
84.18	1.1502	5.5	(1,0,-1,3)
86.19	1.1284	10.4	(4,-1,-3,1)
87.29	1.1170	17.4	(3,0,-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":20.7201,"i":49.2146,"hkl":"(1,0,-1,0)","d":4.28687},{"t":24.8584,"i":56.3063,"hkl":"(0,0,0,1)","d":3.5818},{"t":32.5769,"i":80.0239,"hkl":"(1,0,-1,1)","d":2.74864},{"t":36.2969,"i":100,"hkl":"(2,-1,-1,0)","d":2.47502},{"t":42.1594,"i":8.6229,"hkl":"(2,0,-2,0)","d":2.14343},{"t":44.4951,"i":50.4098,"hkl":"(1,1,-2,1)","d":2.03619},{"t":44.4951,"i":25.2049,"hkl":"(2,-1,-1,1)","d":2.03619},{"t":49.5616,"i":24.6427,"hkl":"(2,0,-2,1)","d":1.83926},{"t":50.9942,"i":12.7031,"hkl":"(0,0,0,2)","d":1.7909},{"t":55.6172,"i":7.9218,"hkl":"(1,0,-1,2)","d":1.65249},{"t":56.822,"i":7.4465,"hkl":"(3,-1,-2,0)","d":1.62028},{"t":62.9614,"i":23.9567,"hkl":"(3,-1,-2,1)","d":1.47626},{"t":64.1918,"i":38.2954,"hkl":"(2,-1,-1,2)","d":1.4509},{"t":65.2991,"i":18.2055,"hkl":"(3,0,-3,0)","d":1.42896},{"t":68.2424,"i":4.4219,"hkl":"(2,0,-2,2)","d":1.37432},{"t":71.0204,"i":19.7056,"hkl":"(3,0,-3,1)","d":1.32723},{"t":77.0652,"i":11.4888,"hkl":"(4,-2,-2,0)","d":1.23751},{"t":79.8258,"i":5.9537,"hkl":"(3,-1,-2,2)","d":1.20152},{"t":80.4361,"i":2.4037,"hkl":"(0,0,0,3)","d":1.19393},{"t":80.8417,"i":2.8954,"hkl":"(4,-1,-3,0)","d":1.18896},{"t":82.4615,"i":13.6605,"hkl":"(4,-2,-2,1)","d":1.16967},{"t":84.1763,"i":5.4743,"hkl":"(1,0,-1,3)","d":1.15016},{"t":86.1863,"i":10.4332,"hkl":"(4,-1,-3,1)","d":1.12842},{"t":87.29,"i":17.4241,"hkl":"(3,0,-3,2)","d":1.11697}]; // 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-11287"; 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

-0.51772

eV/atom

能量/原子

-35.77569

eV/atom

凸包距离

0.0000

eV/atom

未修正能量

-35.7757

eV/atom

体积/原子

25.34

Å³

c/a 比

0.7236

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

Yes

总磁矩

0.0000

μB

磁有序

Unknown

磁性位点数

磁化强度/体积

0.000000

μB/Å³

弹性属性

K_VRH

38.370

GPa

G_VRH

17.551

GPa

杨氏模量 E

45.687

GPa

泊松比 ν

0.302

Pugh 比 K/G

2.186

维氏硬度估算

1.281

GPa

韧性

Brittle

各向异性

0.927

拉梅 λ

26.669

GPa

特征分析

元素组成（原子分数）

组成信息

主元 / 基质元素

Hg · 0.667

元素家族

5d-TM

溶质分数

0.333

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

0.9270

均匀泊松比 ν

0.3020

Debye 温度

152.8

声速

1,507.4

m/s

均匀度

0.3020

关联任务

关联的计算任务 ID（5 个）

aaadmwox aaadqxmi aaaegqjl aaaeukgp aaafxhki

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-11287

参考引用

The crystal structure and related material properties of CaHg2 were obtained from the Materials Project database (MP-ID: mp-11287, 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_CaHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95004800
_cell_length_b   4.95004806
_cell_length_c   3.58179817
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999958
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHg2
_chemical_formula_sum   'Ca1 Hg2'
_cell_volume   76.00647120
_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
  Ca  Ca0  1  0.00000000  0.00000000  0.00000000  1.0
  Hg  Hg1  1  0.33333300  0.66666700  0.50000000  1.0
  Hg  Hg2  1  0.66666700  0.33333300  0.50000000  1.0

获取直接链接