LiB9

传统材料 TRA

MP-ID: mp-1105976 · 空间群: P6_3cm (#185)

Materials Project API

基础信息

化学式

LiB9

MP-ID

mp-1105976

元素数

位点数

密度

2.4190

g/cm³

体积

143.11

Å³

晶胞参数 a

5.0119

晶胞参数 b

5.7422

晶胞参数 c

5.7422

α 角

120.00

β 角

90.00

γ 角

90.00

空间群

P6_3cm

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
17.84	4.9729	100.0	(0,1,-1,0)
31.15	2.8711	1.2	(0,1,-1,1)
35.83	2.5060	41.6	(2,0,-2,0)
36.05	2.4913	40.8	(1,1,-2,1)
36.12	2.4864	3.1	(0,2,-2,0)
40.30	2.2379	17.3	(2,1,-3,0)
48.20	1.8880	16.0	(2,1,-3,1)
48.43	1.8796	22.6	(0,2,-2,1)
51.80	1.7650	2.2	(2,2,-4,0)
51.96	1.7599	8.1	(1,2,-3,1)
55.43	1.6576	1.4	(0,0,0,3)
61.69	1.5036	12.9	(2,2,-4,1)
64.54	1.4440	20.1	(3,1,-4,1)
64.96	1.4355	4.3	(0,2,-2,2)
67.78	1.3825	6.8	(2,3,-5,0)
67.78	1.3825	3.4	(2,3,-5,-3)
67.92	1.3800	32.9	(1,2,-3,2)
70.86	1.3298	16.2	(1,1,-2,3)
75.94	1.2530	2.0	(4,0,-4,0)
76.25	1.2487	8.5	(3,1,-4,2)
76.47	1.2456	4.6	(2,2,-4,2)
78.77	1.2150	2.8	(4,1,-5,0)
79.29	1.2083	3.0	(2,3,-5,1)
85.02	1.1409	3.8	(0,2,-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":17.8366,"i":100,"hkl":"(0,1,-1,0)","d":4.97285},{"t":31.1516,"i":1.2055,"hkl":"(0,1,-1,1)","d":2.87107},{"t":35.8335,"i":41.6029,"hkl":"(2,0,-2,0)","d":2.50596},{"t":36.0521,"i":40.7696,"hkl":"(1,1,-2,1)","d":2.49126},{"t":36.1247,"i":3.0921,"hkl":"(0,2,-2,0)","d":2.48642},{"t":40.3011,"i":17.2688,"hkl":"(2,1,-3,0)","d":2.23787},{"t":48.2007,"i":15.986,"hkl":"(2,1,-3,1)","d":1.88796},{"t":48.4298,"i":22.6108,"hkl":"(0,2,-2,1)","d":1.87956},{"t":51.7964,"i":2.1756,"hkl":"(2,2,-4,0)","d":1.76503},{"t":51.9595,"i":8.1487,"hkl":"(1,2,-3,1)","d":1.75988},{"t":55.4305,"i":1.3551,"hkl":"(0,0,0,3)","d":1.65762},{"t":61.6888,"i":12.8957,"hkl":"(2,2,-4,1)","d":1.50362},{"t":64.5371,"i":20.086,"hkl":"(3,1,-4,1)","d":1.44397},{"t":64.9628,"i":4.2914,"hkl":"(0,2,-2,2)","d":1.43554},{"t":67.7823,"i":6.7934,"hkl":"(2,3,-5,0)","d":1.38253},{"t":67.7823,"i":3.3968,"hkl":"(2,3,-5,-3)","d":1.38253},{"t":67.9208,"i":32.8554,"hkl":"(1,2,-3,2)","d":1.38004},{"t":70.8634,"i":16.1832,"hkl":"(1,1,-2,3)","d":1.32979},{"t":75.9429,"i":2.026,"hkl":"(4,0,-4,0)","d":1.25298},{"t":76.2514,"i":8.5339,"hkl":"(3,1,-4,2)","d":1.24868},{"t":76.4715,"i":4.5947,"hkl":"(2,2,-4,2)","d":1.24563},{"t":78.7656,"i":2.8044,"hkl":"(4,1,-5,0)","d":1.21501},{"t":79.2885,"i":3.0298,"hkl":"(2,3,-5,1)","d":1.2083},{"t":85.0236,"i":3.8031,"hkl":"(0,2,-2,3)","d":1.14085},{"t":87.0982,"i":2.3956,"hkl":"(4,2,-6,0)","d":1.11894},{"t":87.6121,"i":2.6131,"hkl":"(2,4,-6,0)","d":1.11369}]; // 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-1105976"; 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

0.01668

eV/atom

能量/原子

-6.83371

eV/atom

凸包距离

0.1309

eV/atom

未修正能量

-6.1663

eV/atom

体积/原子

7.16

Å³

c/a 比

1.1457

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

总磁矩

0.0003

μB

磁有序

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

B · 0.900

元素家族

N/A

溶质分数

0.100

间隙分数

0.900

ROM 混合特征雷达

评级与分类

评级 Tier

评分

0.601

家族

Binary Alloy

基质元素

B · 0.900

关联任务

关联的计算任务 ID（1 个）

aaaefsmg

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-1105976

参考引用

The crystal structure and related material properties of LiB9 were obtained from the Materials Project database (MP-ID: mp-1105976, 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_LiB9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01192300
_cell_length_b   5.74214797
_cell_length_c   5.74214797
_cell_angle_alpha   119.99999960
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiB9
_chemical_formula_sum   'Li2 B18'
_cell_volume   143.11454766
_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
  Li  Li0  1  0.58415500  0.00000000  0.00000000  1.0
  Li  Li1  1  0.08415500  0.00000000  0.00000000  1.0
  B  B2  1  0.31250600  0.37152500  0.00000000  1.0
  B  B3  1  0.31250600  0.62847500  0.62847500  1.0
  B  B4  1  0.31250600  0.00000000  0.37152500  1.0
  B  B5  1  0.81250600  0.62847500  0.00000000  1.0
  B  B6  1  0.81250600  0.37152500  0.37152500  1.0
  B  B7  1  0.81250600  0.00000000  0.62847500  1.0
  B  B8  1  0.47255500  0.52645300  0.83082200  1.0
  B  B9  1  0.47255500  0.30437000  0.47354700  1.0
  B  B10  1  0.47255500  0.16917800  0.69563000  1.0
  B  B11  1  0.47255500  0.69563000  0.16917800  1.0
  B  B12  1  0.47255500  0.83082200  0.52645300  1.0
  B  B13  1  0.47255500  0.47354700  0.30437000  1.0
  B  B14  1  0.97255500  0.47354700  0.16917800  1.0
  B  B15  1  0.97255500  0.69563000  0.52645300  1.0
  B  B16  1  0.97255500  0.83082200  0.30437000  1.0
  B  B17  1  0.97255500  0.30437000  0.83082200  1.0
  B  B18  1  0.97255500  0.16917800  0.47354700  1.0
  B  B19  1  0.97255500  0.52645300  0.69563000  1.0

获取直接链接