ZrP

传统材料 TRA 弹性数据 ELA

MP-ID: mp-11345 · 空间群: P6_3/mmc (#194)

Materials Project API

基础信息

化学式

ZrP

MP-ID

mp-11345

元素数

位点数

密度

5.4217

g/cm³

体积

149.70

Å³

晶胞参数 a

3.7087

晶胞参数 b

3.7087

晶胞参数 c

12.5678

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 24）

2θ	d (Å)	I	hkl
14.09	6.2839	2.9	(0,0,0,2)
27.78	3.2118	22.7	(1,0,-1,0)
28.41	3.1420	16.7	(0,0,0,4)
28.69	3.1118	44.6	(1,0,-1,1)
31.28	2.8599	7.1	(1,0,-1,2)
35.21	2.5489	100.0	(1,0,-1,3)
40.15	2.2460	30.7	(1,0,-1,4)
43.19	2.0946	1.5	(0,0,0,6)
45.84	1.9795	13.1	(1,-1,0,5)
45.84	1.9795	6.6	(1,0,-1,5)
49.13	1.8544	30.3	(2,-1,-1,0)
49.13	1.8544	15.2	(1,1,-2,0)
52.13	1.7545	2.4	(1,-1,0,6)
52.13	1.7545	4.8	(1,0,-1,6)
57.38	1.6059	2.9	(2,0,-2,0)
57.73	1.5970	9.2	(2,-1,-1,4)
57.73	1.5970	4.6	(1,1,-2,4)
57.89	1.5930	4.1	(2,-2,0,1)
57.89	1.5930	2.0	(2,0,-2,1)
58.78	1.5710	7.4	(0,0,0,8)
58.93	1.5672	13.2	(1,0,-1,7)
61.88	1.4995	12.2	(2,-2,0,3)
61.88	1.4995	6.1	(2,0,-2,3)
65.25	1.4300	4.6	(2,-2,0,4)

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":14.0938,"i":2.9472,"hkl":"(0,0,0,2)","d":6.28389},{"t":27.776,"i":22.6576,"hkl":"(1,0,-1,0)","d":3.21184},{"t":28.4067,"i":16.6997,"hkl":"(0,0,0,4)","d":3.14195},{"t":28.6875,"i":44.6458,"hkl":"(1,0,-1,1)","d":3.11182},{"t":31.2762,"i":7.1066,"hkl":"(1,0,-1,2)","d":2.85992},{"t":35.2097,"i":100,"hkl":"(1,0,-1,3)","d":2.54891},{"t":40.1491,"i":30.6858,"hkl":"(1,0,-1,4)","d":2.24599},{"t":43.1903,"i":1.4668,"hkl":"(0,0,0,6)","d":2.09463},{"t":45.8419,"i":13.1039,"hkl":"(1,-1,0,5)","d":1.97945},{"t":45.8419,"i":6.552,"hkl":"(1,0,-1,5)","d":1.97945},{"t":49.1312,"i":30.3243,"hkl":"(2,-1,-1,0)","d":1.85435},{"t":49.1312,"i":15.1621,"hkl":"(1,1,-2,0)","d":1.85435},{"t":52.1308,"i":2.4117,"hkl":"(1,-1,0,6)","d":1.7545},{"t":52.1308,"i":4.8234,"hkl":"(1,0,-1,6)","d":1.7545},{"t":57.3773,"i":2.873,"hkl":"(2,0,-2,0)","d":1.60592},{"t":57.7292,"i":9.1556,"hkl":"(2,-1,-1,4)","d":1.59696},{"t":57.7292,"i":4.5778,"hkl":"(1,1,-2,4)","d":1.59696},{"t":57.8877,"i":4.0545,"hkl":"(2,-2,0,1)","d":1.59297},{"t":57.8878,"i":2.0272,"hkl":"(2,0,-2,1)","d":1.59297},{"t":58.7769,"i":7.3811,"hkl":"(0,0,0,8)","d":1.57097},{"t":58.9337,"i":13.2368,"hkl":"(1,0,-1,7)","d":1.56717},{"t":61.8763,"i":12.2206,"hkl":"(2,-2,0,3)","d":1.49952},{"t":61.8763,"i":6.1103,"hkl":"(2,0,-2,3)","d":1.49952},{"t":65.2476,"i":4.6436,"hkl":"(2,-2,0,4)","d":1.42996},{"t":65.2476,"i":2.3218,"hkl":"(2,0,-2,4)","d":1.42996},{"t":66.2248,"i":2.8076,"hkl":"(1,0,-1,8)","d":1.41121},{"t":67.4547,"i":2.2376,"hkl":"(2,-1,-1,6)","d":1.38844},{"t":69.4534,"i":1.8225,"hkl":"(2,-2,0,5)","d":1.35329},{"t":69.4534,"i":3.6449,"hkl":"(2,0,-2,5)","d":1.35329},{"t":74.4434,"i":1.6503,"hkl":"(2,0,-2,6)","d":1.27446},{"t":78.8467,"i":1.086,"hkl":"(3,-2,-1,0)","d":1.21396},{"t":78.8468,"i":1.086,"hkl":"(3,-1,-2,0)","d":1.21396},{"t":79.2859,"i":2.3096,"hkl":"(3,-2,-1,1)","d":1.20834},{"t":79.2859,"i":2.3095,"hkl":"(3,-1,-2,1)","d":1.20834},{"t":80.0551,"i":11.9121,"hkl":"(2,-1,-1,8)","d":1.19865},{"t":80.0551,"i":5.9561,"hkl":"(1,1,-2,8)","d":1.19865},{"t":80.1913,"i":3.4637,"hkl":"(2,-2,0,7)","d":1.19696},{"t":80.1913,"i":1.7319,"hkl":"(2,0,-2,7)","d":1.19696},{"t":82.7785,"i":7.9468,"hkl":"(3,-2,-1,3)","d":1.16599},{"t":82.7785,"i":7.9468,"hkl":"(3,-1,-2,3)","d":1.16599},{"t":85.8121,"i":1.0928,"hkl":"(2,-3,1,4)","d":1.13238},{"t":85.8121,"i":2.1855,"hkl":"(3,-2,-1,4)","d":1.13238},{"t":85.8121,"i":3.2783,"hkl":"(3,-1,-2,4)","d":1.13238},{"t":86.705,"i":1.319,"hkl":"(2,0,-2,8)","d":1.123},{"t":89.6964,"i":1.9167,"hkl":"(2,-3,1,5)","d":1.09315},{"t":89.6964,"i":2.8751,"hkl":"(3,-1,-2,5)","d":1.09315}]; // 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-11345"; 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

-1.37302

eV/atom

能量/原子

-8.35461

eV/atom

凸包距离

0.0000

eV/atom

未修正能量

-17.4217

eV/atom

体积/原子

18.71

Å³

c/a 比

3.3887

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

135.334

GPa

G_VRH

80.903

GPa

杨氏模量 E

202.381

GPa

泊松比 ν

0.251

Pugh 比 K/G

1.673

维氏硬度估算

11.314

GPa

韧性

Ductile

各向异性

0.653

拉梅 λ

81.399

GPa

特征分析

元素组成（原子分数）

组成信息

主元 / 基质元素

Zr · 0.500

元素家族

4d-TM

溶质分数

0.500

间隙分数

0.500

弹性模量对比 (GPa)

弹性特征

弹性各向异性 A^U

0.6530

均匀泊松比 ν

0.2510

Debye 温度

480.8

声速

4,288.9

m/s

均匀度

0.2510

关联任务

关联的计算任务 ID（5 个）

aaadmuhx aaadsmzq aaaelesa aaaeunzw aaafwxeg

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-11345

参考引用

The crystal structure and related material properties of ZrP were obtained from the Materials Project database (MP-ID: mp-11345, 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_ZrP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.70870872
_cell_length_b   3.70870899
_cell_length_c   12.56778033
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000688
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrP
_chemical_formula_sum   'Zr4 P4'
_cell_volume   149.70443440
_cell_formula_units_Z   4
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
  Zr  Zr0  1  0.33333300  0.66666700  0.38415002  1.0
  Zr  Zr1  1  0.66666700  0.33333300  0.88415002  1.0
  Zr  Zr2  1  0.66666700  0.33333300  0.61584998  1.0
  Zr  Zr3  1  0.33333300  0.66666700  0.11584998  1.0
  P  P4  1  0.66666700  0.33333300  0.25000000  1.0
  P  P5  1  0.33333300  0.66666700  0.75000000  1.0
  P  P6  1  -0.00000000  -0.00000000  0.50000000  1.0
  P  P7  1  -0.00000000  -0.00000000  -0.00000000  1.0

获取直接链接