B3Rh7

传统材料 TRA

MP-ID: mp-1106065 · 空间群: P6_3mc (#186)

Materials Project API

基础信息

化学式

B3Rh7

MP-ID

mp-1106065

元素数

位点数

密度

10.7481

g/cm³

体积

232.60

Å³

晶胞参数 a

7.4594

晶胞参数 b

7.4594

晶胞参数 c

4.8270

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
27.62	3.2300	3.2	(2,0,-2,0)
33.38	2.6844	23.6	(2,0,-2,1)
36.81	2.4417	38.9	(3,-1,-2,0)
37.26	2.4135	24.8	(0,0,0,2)
39.87	2.2609	38.8	(1,0,-1,2)
41.44	2.1788	100.0	(3,-1,-2,1)
41.44	2.1788	50.0	(2,1,-3,1)
41.96	2.1533	11.3	(3,0,-3,0)
44.73	2.0263	3.8	(2,-1,-1,2)
46.16	1.9665	21.9	(3,0,-3,1)
47.00	1.9334	6.4	(2,-2,0,2)
47.00	1.9334	12.7	(2,0,-2,2)
48.84	1.8648	14.7	(4,-2,-2,0)
53.38	1.7165	4.0	(3,-2,-1,2)
53.38	1.7165	8.0	(3,-1,-2,2)
54.64	1.6797	1.8	(4,-3,-1,1)
54.64	1.6797	3.5	(4,-1,-3,1)
57.03	1.6150	1.2	(4,0,-4,0)
57.34	1.6068	5.2	(3,0,-3,2)
60.45	1.5316	2.6	(4,-4,0,1)
60.45	1.5316	5.3	(4,0,-4,1)
62.99	1.4757	3.2	(4,-2,-2,2)
62.99	1.4757	1.6	(2,2,-4,2)
64.73	1.4402	11.4	(2,0,-2,3)

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":27.6167,"i":3.2363,"hkl":"(2,0,-2,0)","d":3.23},{"t":33.3786,"i":23.6135,"hkl":"(2,0,-2,1)","d":2.68443},{"t":36.8107,"i":38.9389,"hkl":"(3,-1,-2,0)","d":2.44165},{"t":37.2558,"i":24.7759,"hkl":"(0,0,0,2)","d":2.41349},{"t":39.8739,"i":38.7525,"hkl":"(1,0,-1,2)","d":2.26086},{"t":41.4439,"i":100,"hkl":"(3,-1,-2,1)","d":2.17877},{"t":41.4439,"i":50,"hkl":"(2,1,-3,1)","d":2.17877},{"t":41.9564,"i":11.2575,"hkl":"(3,0,-3,0)","d":2.15333},{"t":44.7251,"i":3.8496,"hkl":"(2,-1,-1,2)","d":2.02625},{"t":46.1606,"i":21.8983,"hkl":"(3,0,-3,1)","d":1.96653},{"t":46.9992,"i":6.3547,"hkl":"(2,-2,0,2)","d":1.93338},{"t":46.9992,"i":12.7095,"hkl":"(2,0,-2,2)","d":1.93338},{"t":48.8369,"i":14.74,"hkl":"(4,-2,-2,0)","d":1.86484},{"t":53.3761,"i":3.9831,"hkl":"(3,-2,-1,2)","d":1.71646},{"t":53.3761,"i":7.9661,"hkl":"(3,-1,-2,2)","d":1.71646},{"t":54.6403,"i":1.7726,"hkl":"(4,-3,-1,1)","d":1.6797},{"t":54.6403,"i":3.5452,"hkl":"(4,-1,-3,1)","d":1.6797},{"t":57.025,"i":1.2459,"hkl":"(4,0,-4,0)","d":1.615},{"t":57.344,"i":5.1914,"hkl":"(3,0,-3,2)","d":1.60677},{"t":60.445,"i":2.6487,"hkl":"(4,-4,0,1)","d":1.53155},{"t":60.445,"i":5.2973,"hkl":"(4,0,-4,1)","d":1.53155},{"t":62.99,"i":3.1789,"hkl":"(4,-2,-2,2)","d":1.47566},{"t":62.99,"i":1.5894,"hkl":"(2,2,-4,2)","d":1.47566},{"t":64.7269,"i":11.3917,"hkl":"(2,0,-2,3)","d":1.4402},{"t":65.9327,"i":2.5322,"hkl":"(5,-2,-3,1)","d":1.41675},{"t":65.9327,"i":1.2661,"hkl":"(3,2,-5,1)","d":1.41675},{"t":66.3056,"i":1.0322,"hkl":"(5,-1,-4,0)","d":1.40969},{"t":69.4611,"i":1.138,"hkl":"(5,-1,-4,1)","d":1.35316},{"t":70.0326,"i":4.35,"hkl":"(3,-1,-2,3)","d":1.34351},{"t":73.2661,"i":1.6392,"hkl":"(5,-5,0,0)","d":1.292},{"t":73.2661,"i":3.2785,"hkl":"(5,0,-5,0)","d":1.292},{"t":73.4699,"i":8.2399,"hkl":"(3,-3,0,3)","d":1.28892},{"t":73.4699,"i":16.4796,"hkl":"(3,0,-3,3)","d":1.28892},{"t":75.2403,"i":13.3762,"hkl":"(5,-2,-3,2)","d":1.26293},{"t":75.2403,"i":6.6881,"hkl":"(3,2,-5,2)","d":1.26293},{"t":76.2956,"i":7.9565,"hkl":"(5,-5,0,1)","d":1.24806},{"t":76.2956,"i":15.9128,"hkl":"(5,0,-5,1)","d":1.24806},{"t":76.6463,"i":12.2796,"hkl":"(6,-3,-3,0)","d":1.24323},{"t":76.6463,"i":6.1398,"hkl":"(3,3,-6,0)","d":1.24323},{"t":78.5917,"i":1.3351,"hkl":"(5,-1,-4,2)","d":1.21726},{"t":80.178,"i":2.561,"hkl":"(4,-1,-3,3)","d":1.19712},{"t":80.178,"i":1.2805,"hkl":"(3,1,-4,3)","d":1.19712},{"t":81.0671,"i":7.1702,"hkl":"(1,0,-1,4)","d":1.18623},{"t":85.116,"i":1.9816,"hkl":"(4,0,-4,3)","d":1.13985},{"t":85.1891,"i":1.1092,"hkl":"(5,-5,0,2)","d":1.13906},{"t":85.1891,"i":2.2185,"hkl":"(5,0,-5,2)","d":1.13906},{"t":85.9958,"i":4.4108,"hkl":"(2,0,-2,4)","d":1.13043},{"t":86.2149,"i":1.3559,"hkl":"(6,-1,-5,1)","d":1.12812},{"t":88.4585,"i":6.8582,"hkl":"(6,-3,-3,2)","d":1.10521},{"t":88.4585,"i":3.4291,"hkl":"(3,3,-6,2)","d":1.10521}]; // 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-1106065"; 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

-0.26315

eV/atom

能量/原子

-19.36242

eV/atom

凸包距离

0.0125

eV/atom

未修正能量

-19.3624

eV/atom

体积/原子

11.63

Å³

c/a 比

0.6471

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

弹性数据暂不开放

特征分析

元素组成（原子分数）

组成信息

主元 / 基质元素

Rh · 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

0.715

家族

Binary Alloy

基质元素

Rh · 0.700

关联任务

关联的计算任务 ID（5 个）

aaadmdws aaadrbpv aaaelapr aaaetbfc aaafwusc

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-1106065

参考引用

The crystal structure and related material properties of B3Rh7 were obtained from the Materials Project database (MP-ID: mp-1106065, 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_B3Rh7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45935848
_cell_length_b   7.45935848
_cell_length_c   4.82698209
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000854
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B3Rh7
_chemical_formula_sum   'B6 Rh14'
_cell_volume   232.59974797
_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
  B  B0  1  0.18887913  0.37775927  0.83352755  1.0
  B  B1  1  0.62224073  0.81112087  0.83352755  1.0
  B  B2  1  0.18887913  0.81112087  0.83352755  1.0
  B  B3  1  0.81112087  0.62224073  0.33352755  1.0
  B  B4  1  0.37775927  0.18887913  0.33352755  1.0
  B  B5  1  0.81112087  0.18887913  0.33352755  1.0
  Rh  Rh6  1  0.66666700  0.33333300  0.57745962  1.0
  Rh  Rh7  1  0.33333300  0.66666700  0.07745962  1.0
  Rh  Rh8  1  0.87732664  0.75465328  0.72635476  1.0
  Rh  Rh9  1  0.24534672  0.12267336  0.72635476  1.0
  Rh  Rh10  1  0.87732664  0.12267336  0.72635476  1.0
  Rh  Rh11  1  0.12267336  0.24534672  0.22635476  1.0
  Rh  Rh12  1  0.75465328  0.87732664  0.22635476  1.0
  Rh  Rh13  1  0.12267336  0.87732664  0.22635476  1.0
  Rh  Rh14  1  0.45598996  0.91197891  0.58480415  1.0
  Rh  Rh15  1  0.08802109  0.54401004  0.58480415  1.0
  Rh  Rh16  1  0.45598996  0.54401004  0.58480415  1.0
  Rh  Rh17  1  0.54401004  0.08802109  0.08480415  1.0
  Rh  Rh18  1  0.91197891  0.45598996  0.08480415  1.0
  Rh  Rh19  1  0.54401004  0.45598996  0.08480415  1.0

获取直接链接