Re7B3

传统材料 TRA

MP-ID: mp-1106180 · 空间群: P6_3mc (#186)

Materials Project API

基础信息

化学式

Re7B3

MP-ID

mp-1106180

元素数

位点数

密度

18.5033

g/cm³

体积

239.77

Å³

晶胞参数 a

7.5211

晶胞参数 b

7.5211

晶胞参数 c

4.8945

α 角

90.00

β 角

90.00

γ 角

120.00

空间群

P6_3mc

点群

6mm

晶体系统

Hexagonal

Bravais 格子

稳定性

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
22.73	3.9129	5.8	(1,0,-1,1)
27.39	3.2567	2.2	(2,0,-2,0)
33.04	2.7114	20.8	(2,0,-2,1)
36.50	2.4619	20.1	(3,-1,-2,0)
36.50	2.4619	10.1	(2,1,-3,0)
36.72	2.4472	6.3	(0,0,0,2)
39.33	2.2909	41.7	(1,0,-1,2)
41.04	2.1993	100.0	(3,-1,-2,1)
41.60	2.1712	8.5	(3,0,-3,0)
44.15	2.0512	3.5	(2,-1,-1,2)
45.72	1.9847	31.5	(3,0,-3,1)
46.41	1.9564	7.2	(2,-2,0,2)
46.41	1.9564	14.5	(2,0,-2,2)
48.41	1.8803	10.0	(4,-2,-2,0)
52.74	1.7356	3.5	(3,-1,-2,2)
54.12	1.6948	2.3	(4,-1,-3,1)
54.12	1.6948	1.1	(3,1,-4,1)
56.51	1.6284	1.8	(4,0,-4,0)
58.30	1.5826	1.1	(1,0,-1,3)
59.86	1.5451	6.5	(4,0,-4,1)
62.27	1.4910	2.0	(4,-2,-2,2)
63.81	1.4587	9.3	(2,0,-2,3)
64.07	1.4534	1.7	(4,-1,-3,2)
65.29	1.4292	2.7	(5,-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":22.7257,"i":5.8347,"hkl":"(1,0,-1,1)","d":3.91286},{"t":27.3856,"i":2.2177,"hkl":"(2,0,-2,0)","d":3.25673},{"t":33.0376,"i":20.8408,"hkl":"(2,0,-2,1)","d":2.71136},{"t":36.4978,"i":20.1336,"hkl":"(3,-1,-2,0)","d":2.46186},{"t":36.4978,"i":10.0668,"hkl":"(2,1,-3,0)","d":2.46186},{"t":36.7238,"i":6.2751,"hkl":"(0,0,0,2)","d":2.44723},{"t":39.3298,"i":41.7327,"hkl":"(1,0,-1,2)","d":2.29087},{"t":41.0391,"i":100,"hkl":"(3,-1,-2,1)","d":2.19932},{"t":41.5959,"i":8.517,"hkl":"(3,0,-3,0)","d":2.17116},{"t":44.1535,"i":3.5382,"hkl":"(2,-1,-1,2)","d":2.05115},{"t":45.715,"i":31.4727,"hkl":"(3,0,-3,1)","d":1.98465},{"t":46.4127,"i":7.229,"hkl":"(2,-2,0,2)","d":1.95643},{"t":46.4127,"i":14.4578,"hkl":"(2,0,-2,2)","d":1.95643},{"t":48.4101,"i":9.9833,"hkl":"(4,-2,-2,0)","d":1.88028},{"t":52.7418,"i":3.5262,"hkl":"(3,-1,-2,2)","d":1.7356},{"t":54.1151,"i":2.2985,"hkl":"(4,-1,-3,1)","d":1.69476},{"t":54.1151,"i":1.1492,"hkl":"(3,1,-4,1)","d":1.69476},{"t":56.5145,"i":1.8133,"hkl":"(4,0,-4,0)","d":1.62837},{"t":58.3035,"i":1.1328,"hkl":"(1,0,-1,3)","d":1.58259},{"t":59.8605,"i":6.4863,"hkl":"(4,0,-4,1)","d":1.5451},{"t":62.269,"i":1.966,"hkl":"(4,-2,-2,2)","d":1.491},{"t":63.8088,"i":9.3097,"hkl":"(2,0,-2,3)","d":1.45868},{"t":64.068,"i":1.6821,"hkl":"(4,-1,-3,2)","d":1.45341},{"t":65.2881,"i":2.748,"hkl":"(5,-2,-3,1)","d":1.42917},{"t":65.6921,"i":1.33,"hkl":"(5,-1,-4,0)","d":1.42136},{"t":68.7756,"i":2.1301,"hkl":"(5,-1,-4,1)","d":1.36496},{"t":69.0645,"i":3.2441,"hkl":"(3,-1,-2,3)","d":1.35996},{"t":72.4654,"i":19.568,"hkl":"(3,0,-3,3)","d":1.30429},{"t":72.5681,"i":4.0197,"hkl":"(5,0,-5,0)","d":1.30269},{"t":74.3832,"i":23.2281,"hkl":"(5,-2,-3,2)","d":1.27534},{"t":75.5253,"i":15.8803,"hkl":"(5,0,-5,1)","d":1.25887},{"t":75.9046,"i":15.6632,"hkl":"(6,-3,-3,0)","d":1.25352},{"t":77.692,"i":1.6262,"hkl":"(5,-1,-4,2)","d":1.22909},{"t":78.1055,"i":3.2813,"hkl":"(0,0,0,4)","d":1.22361},{"t":79.0931,"i":3.8456,"hkl":"(4,-1,-3,3)","d":1.2108},{"t":79.7413,"i":2.6283,"hkl":"(1,0,-1,4)","d":1.20258},{"t":83.9635,"i":1.7591,"hkl":"(4,0,-4,3)","d":1.15253},{"t":84.6039,"i":1.2916,"hkl":"(2,0,-2,4)","d":1.14543},{"t":85.3051,"i":1.3548,"hkl":"(6,-1,-5,1)","d":1.1378},{"t":87.4171,"i":2.1369,"hkl":"(6,-3,-3,2)","d":1.11567},{"t":87.4171,"i":1.0685,"hkl":"(3,3,-6,2)","d":1.11567},{"t":88.7903,"i":2.2287,"hkl":"(5,-2,-3,3)","d":1.10194},{"t":89.0232,"i":1.8257,"hkl":"(6,-4,-2,2)","d":1.09966},{"t":89.0232,"i":3.6515,"hkl":"(6,-2,-4,2)","d":1.09966},{"t":89.4276,"i":2.4575,"hkl":"(3,-1,-2,4)","d":1.09573}]; // 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-1106180"; 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

-0.23254

eV/atom

能量/原子

-39.12388

eV/atom

凸包距离

0.0087

eV/atom

未修正能量

-39.1239

eV/atom

体积/原子

11.99

Å³

c/a 比

0.6508

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

362.159

GPa

G_VRH

142.666

GPa

杨氏模量 E

378.320

GPa

泊松比 ν

0.326

Pugh 比 K/G

2.539

维氏硬度估算

GPa

韧性

Brittle

各向异性

0.030

拉梅 λ

267.048

GPa

特征分析

元素组成（原子分数）

组成信息

主元 / 基质元素

Re · 0.700

元素家族

N/A

溶质分数

0.300

间隙分数

0.300

ROM 混合特征雷达

评级与分类

评级 Tier

评分

0.717

家族

Binary Alloy

基质元素

Re · 0.700

关联任务

关联的计算任务 ID（5 个）

aaadnfqx aaadtbin aaaekxpl aaaetopz aaafxfok

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-1106180

参考引用

The crystal structure and related material properties of Re7B3 were obtained from the Materials Project database (MP-ID: mp-1106180, 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_Re7B3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52110628
_cell_length_b   7.52110628
_cell_length_c   4.89445154
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000319
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re7B3
_chemical_formula_sum   'Re14 B6'
_cell_volume   239.77179930
_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
  Re  Re0  1  0.66666700  0.33333300  0.58400883  1.0
  Re  Re1  1  0.33333300  0.66666700  0.08400883  1.0
  Re  Re2  1  0.87718799  0.75437498  0.75225498  1.0
  Re  Re3  1  0.24562502  0.12281201  0.75225498  1.0
  Re  Re4  1  0.87718799  0.12281201  0.75225498  1.0
  Re  Re5  1  0.12281201  0.24562502  0.25225498  1.0
  Re  Re6  1  0.75437498  0.87718799  0.25225498  1.0
  Re  Re7  1  0.12281201  0.87718799  0.25225498  1.0
  Re  Re8  1  0.45411726  0.90823551  0.54986287  1.0
  Re  Re9  1  0.09176449  0.54588274  0.54986287  1.0
  Re  Re10  1  0.45411726  0.54588274  0.54986287  1.0
  Re  Re11  1  0.54588274  0.09176449  0.04986287  1.0
  Re  Re12  1  0.90823551  0.45411726  0.04986287  1.0
  Re  Re13  1  0.54588274  0.45411726  0.04986287  1.0
  B  B14  1  0.18938329  0.37876558  0.84053987  1.0
  B  B15  1  0.62123442  0.81061671  0.84053987  1.0
  B  B16  1  0.18938329  0.81061671  0.84053987  1.0
  B  B17  1  0.81061671  0.62123442  0.34053987  1.0
  B  B18  1  0.37876558  0.18938329  0.34053987  1.0
  B  B19  1  0.81061671  0.18938329  0.34053987  1.0

获取直接链接