VP

传统材料 TRA 弹性数据 ELA

MP-ID: mp-1114 · 空间群: P6_3/mmc (#194)

Materials Project API

基础信息

化学式

MP-ID

mp-1114

元素数

位点数

密度

5.1109

g/cm³

体积

53.23

Å³

晶胞参数 a

3.1525

晶胞参数 b

3.1525

晶胞参数 c

6.1845

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

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 22）

2θ	d (Å)	I	hkl
28.87	3.0923	5.0	(0,0,0,2)
32.80	2.7302	34.9	(1,0,-1,0)
35.96	2.4976	20.5	(1,-1,0,1)
35.96	2.4976	10.3	(1,0,-1,1)
44.26	2.0466	100.0	(1,0,-1,2)
55.89	1.6452	7.8	(1,0,-1,3)
58.56	1.5763	10.3	(1,-2,1,0)
58.56	1.5763	20.5	(2,-1,-1,0)
59.82	1.5461	9.6	(0,0,0,4)
66.59	1.4043	1.4	(2,-1,-1,2)
68.77	1.3651	2.1	(2,-2,0,0)
68.77	1.3651	1.1	(2,0,-2,0)
69.92	1.3454	6.1	(1,0,-1,4)
70.67	1.3330	2.6	(2,-2,0,1)
70.67	1.3330	1.3	(2,0,-2,1)
76.24	1.2488	5.9	(2,-2,0,2)
76.24	1.2488	5.9	(0,2,-2,2)
76.24	1.2488	5.9	(2,0,-2,2)
85.27	1.1382	1.6	(2,-2,0,3)
86.35	1.1267	2.4	(1,0,-1,5)
88.60	1.1038	6.3	(1,-2,1,4)
88.60	1.1038	12.5	(2,-1,-1,4)

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":28.873,"i":5.0105,"hkl":"(0,0,0,2)","d":3.09225},{"t":32.8038,"i":34.8926,"hkl":"(1,0,-1,0)","d":2.73015},{"t":35.9574,"i":20.5199,"hkl":"(1,-1,0,1)","d":2.49761},{"t":35.9574,"i":10.26,"hkl":"(1,0,-1,1)","d":2.49761},{"t":44.2565,"i":100,"hkl":"(1,0,-1,2)","d":2.04661},{"t":55.8862,"i":7.7776,"hkl":"(1,0,-1,3)","d":1.64517},{"t":58.5609,"i":10.264,"hkl":"(1,-2,1,0)","d":1.57625},{"t":58.5609,"i":20.528,"hkl":"(2,-1,-1,0)","d":1.57625},{"t":59.8167,"i":9.5832,"hkl":"(0,0,0,4)","d":1.54613},{"t":66.5915,"i":1.3974,"hkl":"(2,-1,-1,2)","d":1.40433},{"t":68.7693,"i":2.1482,"hkl":"(2,-2,0,0)","d":1.36507},{"t":68.7693,"i":1.0741,"hkl":"(2,0,-2,0)","d":1.36507},{"t":69.922,"i":6.0875,"hkl":"(1,0,-1,4)","d":1.34537},{"t":70.6677,"i":2.582,"hkl":"(2,-2,0,1)","d":1.33299},{"t":70.6677,"i":1.291,"hkl":"(2,0,-2,1)","d":1.33299},{"t":76.2424,"i":5.854,"hkl":"(2,-2,0,2)","d":1.2488},{"t":76.2424,"i":5.854,"hkl":"(0,2,-2,2)","d":1.2488},{"t":76.2424,"i":5.854,"hkl":"(2,0,-2,2)","d":1.2488},{"t":85.2717,"i":1.6418,"hkl":"(2,-2,0,3)","d":1.13816},{"t":86.3532,"i":2.4035,"hkl":"(1,0,-1,5)","d":1.12667},{"t":88.6041,"i":6.2671,"hkl":"(1,-2,1,4)","d":1.10377},{"t":88.6041,"i":12.5342,"hkl":"(2,-1,-1,4)","d":1.10377}]; // 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-1114"; 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

-0.86150

eV/atom

能量/原子

-12.40733

eV/atom

凸包距离

0.0000

eV/atom

未修正能量

-12.4073

eV/atom

体积/原子

13.31

Å³

c/a 比

1.9618

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

0.0002

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

169.325

GPa

G_VRH

108.026

GPa

杨氏模量 E

267.246

GPa

泊松比 ν

0.237

Pugh 比 K/G

1.567

维氏硬度估算

GPa

韧性

Ductile

各向异性

2.200

拉梅 λ

97.308

GPa

特征分析

元素组成（原子分数）

组成信息

主元 / 基质元素

V · 0.500

元素家族

N/A

溶质分数

0.500

间隙分数

0.500

ROM 混合特征雷达

评级与分类

评级 Tier

评分

0.789

家族

Binary Alloy

基质元素

V · 0.500

关联任务

关联的计算任务 ID（5 个）

aaadmwcz aaadrbav aaaehbnr aaaeuhwq aaafiiff

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-1114

参考引用

The crystal structure and related material properties of VP were obtained from the Materials Project database (MP-ID: mp-1114, 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_VP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15250195
_cell_length_b   3.15250233
_cell_length_c   6.18450060
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000721
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VP
_chemical_formula_sum   'V2 P2'
_cell_volume   53.22871920
_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
  V  V0  1  0.00000000  0.00000000  0.00000000  1.0
  V  V1  1  0.00000000  0.00000000  0.50000000  1.0
  P  P2  1  0.33333300  0.66666700  0.25000000  1.0
  P  P3  1  0.66666700  0.33333300  0.75000000  1.0

获取直接链接