BaHg2

传统材料 TRA 弹性数据 ELA

MP-ID: mp-11267 · 空间群: P6/mmm (#191)

Materials Project API

基础信息

化学式

BaHg2

MP-ID

mp-11267

元素数

位点数

密度

9.1687

g/cm³

体积

195.06

Å³

晶胞参数 a

5.1705

晶胞参数 b

6.6732

晶胞参数 c

6.6732

α 角

77.37

β 角

67.21

γ 角

67.21

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
19.63	4.5221	2.4	(0,1,1)
19.78	4.4888	5.1	(1,1,1)
21.30	4.1712	34.2	(0,1,-1)
29.13	3.0660	49.8	(0,2,0)
29.23	3.0556	100.0	(1,2,0)
34.44	2.6044	83.6	(1,2,2)
34.70	2.5853	41.0	(2,1,1)
40.85	2.2091	27.3	(1,3,1)
41.08	2.1974	13.5	(2,2,0)
43.39	2.0856	22.1	(0,2,-2)
45.64	1.9878	7.5	(0,1,3)
45.64	1.9878	7.5	(0,3,1)
45.92	1.9764	28.9	(2,3,1)
56.53	1.6279	40.9	(1,4,0)
56.71	1.6232	20.3	(2,3,-1)
58.40	1.5801	14.0	(1,4,2)
58.58	1.5758	14.4	(2,4,2)
58.87	1.5687	10.5	(3,1,3)
58.87	1.5687	3.5	(3,3,1)
61.52	1.5074	8.0	(0,3,3)
62.03	1.4963	15.5	(3,3,3)
65.89	1.4176	3.4	(0,4,2)
66.38	1.4084	6.7	(3,4,2)
67.35	1.3904	1.6	(0,3,-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":19.6315,"i":2.4319,"hkl":"(0,1,1)","d":4.52205},{"t":19.7786,"i":5.0887,"hkl":"(1,1,1)","d":4.48875},{"t":21.3012,"i":34.2425,"hkl":"(0,1,-1)","d":4.1712},{"t":29.1254,"i":49.8332,"hkl":"(0,2,0)","d":3.06603},{"t":29.2272,"i":100,"hkl":"(1,2,0)","d":3.05559},{"t":34.4365,"i":83.6139,"hkl":"(1,2,2)","d":2.60435},{"t":34.6988,"i":40.9774,"hkl":"(2,1,1)","d":2.58526},{"t":40.8489,"i":27.3359,"hkl":"(1,3,1)","d":2.20911},{"t":41.0759,"i":13.4625,"hkl":"(2,2,0)","d":2.19743},{"t":43.3867,"i":22.1495,"hkl":"(0,2,-2)","d":2.0856},{"t":45.6391,"i":7.5384,"hkl":"(0,1,3)","d":1.98778},{"t":45.6391,"i":7.5384,"hkl":"(0,3,1)","d":1.98778},{"t":45.916,"i":28.9212,"hkl":"(2,3,1)","d":1.97643},{"t":56.5309,"i":40.8824,"hkl":"(1,4,0)","d":1.62793},{"t":56.7091,"i":20.2528,"hkl":"(2,3,-1)","d":1.62324},{"t":58.4039,"i":14.044,"hkl":"(1,4,2)","d":1.58011},{"t":58.5784,"i":14.4445,"hkl":"(2,4,2)","d":1.57582},{"t":58.8686,"i":10.5483,"hkl":"(3,1,3)","d":1.56874},{"t":58.8686,"i":3.5161,"hkl":"(3,3,1)","d":1.56874},{"t":61.5197,"i":7.9531,"hkl":"(0,3,3)","d":1.50735},{"t":62.0263,"i":15.5299,"hkl":"(3,3,3)","d":1.49625},{"t":65.8869,"i":3.4414,"hkl":"(0,4,2)","d":1.41763},{"t":66.375,"i":6.7359,"hkl":"(3,4,2)","d":1.40838},{"t":67.3469,"i":1.6104,"hkl":"(0,3,-3)","d":1.3904},{"t":70.9117,"i":4.037,"hkl":"(0,4,-2)","d":1.329},{"t":70.9642,"i":4.0787,"hkl":"(1,-2,4)","d":1.32815},{"t":70.9642,"i":4.0787,"hkl":"(1,-3,3)","d":1.32815},{"t":72.6017,"i":9.8934,"hkl":"(2,4,4)","d":1.30217},{"t":73.2244,"i":4.8358,"hkl":"(4,2,2)","d":1.29263},{"t":76.662,"i":4.5626,"hkl":"(2,5,3)","d":1.24301},{"t":77.2729,"i":2.2364,"hkl":"(4,3,1)","d":1.2347},{"t":77.8832,"i":4.3762,"hkl":"(1,5,-1)","d":1.22655},{"t":78.0354,"i":1.0888,"hkl":"(2,-2,4)","d":1.22454},{"t":78.0354,"i":1.0888,"hkl":"(2,4,-2)","d":1.22454},{"t":78.253,"i":8.1384,"hkl":"(0,5,1)","d":1.22168},{"t":78.7086,"i":16.0526,"hkl":"(3,5,1)","d":1.21574},{"t":79.9117,"i":6.139,"hkl":"(1,5,3)","d":1.20044},{"t":80.3145,"i":5.7777,"hkl":"(3,5,3)","d":1.19543},{"t":80.6665,"i":1.448,"hkl":"(4,2,4)","d":1.1911},{"t":80.6665,"i":4.344,"hkl":"(4,2,0)","d":1.1911},{"t":81.2199,"i":1.4586,"hkl":"(0,1,-5)","d":1.18438},{"t":81.2199,"i":1.4586,"hkl":"(0,5,-1)","d":1.18438},{"t":81.4206,"i":2.831,"hkl":"(2,-1,5)","d":1.18197},{"t":81.4206,"i":2.831,"hkl":"(2,-3,3)","d":1.18197},{"t":88.5247,"i":12.5157,"hkl":"(2,6,2)","d":1.10456},{"t":89.12,"i":6.1888,"hkl":"(4,4,0)","d":1.09872},{"t":89.9055,"i":1.1335,"hkl":"(0,3,5)","d":1.09115},{"t":89.9055,"i":1.1335,"hkl":"(0,5,3)","d":1.09115}]; // 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-11267"; 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

-0.50179

eV/atom

能量/原子

-1.34789

eV/atom

凸包距离

0.0000

eV/atom

未修正能量

-1.3479

eV/atom

体积/原子

32.51

Å³

c/a 比

1.2906

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

23.258

GPa

G_VRH

5.763

GPa

杨氏模量 E

15.970

GPa

泊松比 ν

0.386

Pugh 比 K/G

4.036

维氏硬度估算

0.000

GPa

韧性

Brittle

各向异性

2.087

拉梅 λ

19.416

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

2.0870

均匀泊松比 ν

0.3860

Debye 温度

92.1

声速

895.7

m/s

均匀度

0.3860

关联任务

关联的计算任务 ID（6 个）

aaadmmyu aaadsqcd aaadyhry aaaegurl aaaeukft aaafjiiq

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-11267

参考引用

The crystal structure and related material properties of BaHg2 were obtained from the Materials Project database (MP-ID: mp-11267, 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_BaHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17052867
_cell_length_b   6.67318760
_cell_length_c   6.67318809
_cell_angle_alpha   77.37454779
_cell_angle_beta   67.20651911
_cell_angle_gamma   67.20651851
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHg2
_chemical_formula_sum   'Ba2 Hg4'
_cell_volume   195.05692768
_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  0.49905470  0.25094530  0.75094530  1.0
  Ba  Ba1  1  0.50094530  0.74905470  0.24905470  1.0
  Hg  Hg2  1  0.83364187  0.16510433  0.16761193  1.0
  Hg  Hg3  1  0.16635813  0.83489567  0.83238807  1.0
  Hg  Hg4  1  0.16635813  0.33238807  0.33489567  1.0
  Hg  Hg5  1  0.83364187  0.66761193  0.66510433  1.0

获取直接链接