ZrBe5

传统材料 TRA 弹性数据 ELA

MP-ID: mp-11283 · 空间群: P6/mmm (#191)

Materials Project API

基础信息

化学式

ZrBe5

MP-ID

mp-11283

元素数

位点数

密度

3.6178

g/cm³

体积

62.55

Å³

晶胞参数 a

4.5670

晶胞参数 b

4.5670

晶胞参数 c

3.4630

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
22.48	3.9551	100.0	(1,0,-1,0)
22.48	3.9551	50.0	(1,-1,0,0)
25.73	3.4630	42.7	(0,0,0,1)
34.42	2.6055	91.2	(1,0,-1,1)
34.42	2.6055	45.6	(1,-1,0,1)
39.46	2.2835	35.1	(1,1,-2,0)
39.46	2.2835	17.5	(2,-1,-1,0)
45.89	1.9776	12.6	(0,2,-2,0)
45.89	1.9776	12.6	(2,0,-2,0)
45.89	1.9776	12.6	(2,-2,0,0)
47.71	1.9064	49.9	(1,1,-2,1)
47.71	1.9064	25.0	(2,-1,-1,1)
52.88	1.7315	11.1	(0,0,0,2)
53.35	1.7173	7.1	(0,2,-2,1)
53.35	1.7173	7.1	(2,0,-2,1)
53.35	1.7173	7.1	(2,-2,0,1)
58.16	1.5862	22.1	(1,0,-1,2)
62.09	1.4949	6.0	(2,1,-3,0)
62.09	1.4949	3.0	(1,-3,2,0)
62.09	1.4949	6.0	(3,-1,-2,0)
62.09	1.4949	3.0	(3,-2,-1,0)
67.94	1.3797	13.4	(1,1,-2,2)
67.94	1.3797	6.7	(2,-1,-1,2)
68.35	1.3725	5.8	(1,2,-3,1)

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":22.4796,"i":100,"hkl":"(1,0,-1,0)","d":3.95514},{"t":22.4796,"i":50,"hkl":"(1,-1,0,0)","d":3.95514},{"t":25.7253,"i":42.6634,"hkl":"(0,0,0,1)","d":3.46302},{"t":34.4216,"i":91.2368,"hkl":"(1,0,-1,1)","d":2.60545},{"t":34.4216,"i":45.6184,"hkl":"(1,-1,0,1)","d":2.60545},{"t":39.4619,"i":35.0966,"hkl":"(1,1,-2,0)","d":2.2835},{"t":39.4619,"i":17.5483,"hkl":"(2,-1,-1,0)","d":2.2835},{"t":45.888,"i":12.6027,"hkl":"(0,2,-2,0)","d":1.97757},{"t":45.888,"i":12.6027,"hkl":"(2,0,-2,0)","d":1.97757},{"t":45.8881,"i":12.6027,"hkl":"(2,-2,0,0)","d":1.97757},{"t":47.7062,"i":49.9136,"hkl":"(1,1,-2,1)","d":1.90636},{"t":47.7062,"i":24.9568,"hkl":"(2,-1,-1,1)","d":1.90636},{"t":52.8761,"i":11.1149,"hkl":"(0,0,0,2)","d":1.73151},{"t":53.3484,"i":7.1389,"hkl":"(0,2,-2,1)","d":1.71729},{"t":53.3484,"i":7.1389,"hkl":"(2,0,-2,1)","d":1.71729},{"t":53.3484,"i":7.1389,"hkl":"(2,-2,0,1)","d":1.71729},{"t":58.1595,"i":22.1469,"hkl":"(1,0,-1,2)","d":1.58617},{"t":62.0883,"i":5.9939,"hkl":"(2,1,-3,0)","d":1.4949},{"t":62.0883,"i":2.9969,"hkl":"(1,-3,2,0)","d":1.4949},{"t":62.0884,"i":5.9939,"hkl":"(3,-1,-2,0)","d":1.4949},{"t":62.0884,"i":2.9969,"hkl":"(3,-2,-1,0)","d":1.4949},{"t":67.9393,"i":13.4454,"hkl":"(1,1,-2,2)","d":1.37971},{"t":67.9393,"i":6.7227,"hkl":"(2,-1,-1,2)","d":1.37971},{"t":68.3464,"i":5.8248,"hkl":"(1,2,-3,1)","d":1.37249},{"t":68.3464,"i":11.6497,"hkl":"(2,1,-3,1)","d":1.37249},{"t":68.3464,"i":11.6497,"hkl":"(3,-1,-2,1)","d":1.37249},{"t":68.3464,"i":5.8248,"hkl":"(3,-2,-1,1)","d":1.37249},{"t":71.5703,"i":5.7498,"hkl":"(3,0,-3,0)","d":1.31838},{"t":71.5703,"i":2.8749,"hkl":"(3,-3,0,0)","d":1.31838},{"t":72.5662,"i":12.4431,"hkl":"(2,0,-2,2)","d":1.30272},{"t":72.5662,"i":6.2216,"hkl":"(2,-2,0,2)","d":1.30272},{"t":77.4656,"i":5.8087,"hkl":"(0,3,-3,1)","d":1.23211},{"t":77.4656,"i":5.8087,"hkl":"(3,0,-3,1)","d":1.23211},{"t":77.4656,"i":5.8087,"hkl":"(3,-3,0,1)","d":1.23211},{"t":83.8018,"i":1.4365,"hkl":"(0,0,0,3)","d":1.15434},{"t":84.9406,"i":2.8669,"hkl":"(2,2,-4,0)","d":1.14175},{"t":84.9407,"i":2.8669,"hkl":"(2,-4,2,0)","d":1.14175},{"t":84.9407,"i":2.8669,"hkl":"(4,-2,-2,0)","d":1.14175},{"t":85.8912,"i":2.3374,"hkl":"(1,2,-3,2)","d":1.13154},{"t":85.8912,"i":4.6748,"hkl":"(2,1,-3,2)","d":1.13154},{"t":85.8912,"i":4.6748,"hkl":"(3,-1,-2,2)","d":1.13154},{"t":85.8912,"i":2.3374,"hkl":"(3,-2,-1,2)","d":1.13154},{"t":88.1672,"i":8.8851,"hkl":"(1,0,-1,3)","d":1.10811},{"t":89.3008,"i":1.0796,"hkl":"(1,3,-4,0)","d":1.09696},{"t":89.3008,"i":1.0796,"hkl":"(3,1,-4,0)","d":1.09696},{"t":89.3008,"i":1.0796,"hkl":"(1,-4,3,0)","d":1.09696},{"t":89.3008,"i":1.0796,"hkl":"(4,-1,-3,0)","d":1.09696},{"t":89.3008,"i":1.0796,"hkl":"(3,-4,1,0)","d":1.09696},{"t":89.3008,"i":1.0796,"hkl":"(4,-3,-1,0)","d":1.09696}]; // 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-11283"; 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

-0.24109

eV/atom

能量/原子

-4.78189

eV/atom

凸包距离

0.0000

eV/atom

未修正能量

-7.6699

eV/atom

体积/原子

10.43

Å³

c/a 比

0.7583

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

126.390

GPa

G_VRH

114.539

GPa

杨氏模量 E

263.899

GPa

泊松比 ν

0.152

Pugh 比 K/G

1.103

维氏硬度估算

25.542

GPa

韧性

Ductile

各向异性

0.457

拉梅 λ

50.031

GPa

特征分析

元素组成（原子分数）

组成信息

主元 / 基质元素

Be · 0.833

元素家族

Alkali-AlkEarth

溶质分数

0.167

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

0.4570

均匀泊松比 ν

0.1520

Debye 温度

842.2

声速

6,181.2

m/s

均匀度

0.1520

关联任务

关联的计算任务 ID（5 个）

aaadmuyk aaadswku aaaegtdb aaaeurkb aaafdeim

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-11283

参考引用

The crystal structure and related material properties of ZrBe5 were obtained from the Materials Project database (MP-ID: mp-11283, 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_ZrBe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56700518
_cell_length_b   4.56700567
_cell_length_c   3.46302165
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998172
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBe5
_chemical_formula_sum   'Zr1 Be5'
_cell_volume   62.55311955
_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
  Zr  Zr0  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Be  Be1  1  0.33333300  0.66666700  0.00000000  1.0
  Be  Be2  1  0.66666700  0.33333300  -0.00000000  1.0
  Be  Be3  1  0.50000000  -0.00000000  0.50000000  1.0
  Be  Be4  1  0.50000000  0.50000000  0.50000000  1.0
  Be  Be5  1  -0.00000000  0.50000000  0.50000000  1.0

获取直接链接