TaB2

传统材料 TRA 弹性数据 ELA

MP-ID: mp-1108 · 空间群: P6/mmm (#191)

Materials Project API

基础信息

化学式

TaB2

MP-ID

mp-1108

元素数

位点数

密度

12.2735

g/cm³

体积

27.41

Å³

晶胞参数 a

3.0943

晶胞参数 b

3.0943

晶胞参数 c

3.3052

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 20）

2θ	d (Å)	I	hkl
26.98	3.3052	44.1	(0,0,0,1)
33.44	2.6798	57.3	(1,0,-1,0)
33.44	2.6798	28.7	(1,-1,0,0)
43.48	2.0816	100.0	(1,0,-1,1)
55.61	1.6526	8.7	(0,0,0,2)
59.77	1.5472	7.0	(1,1,-2,0)
59.77	1.5472	7.0	(2,-1,-1,0)
59.77	1.5472	7.0	(1,-2,1,0)
66.47	1.4066	16.4	(1,0,-1,2)
66.47	1.4066	8.2	(1,-1,0,2)
66.76	1.4012	15.0	(2,-1,-1,1)
66.76	1.4012	7.5	(1,-2,1,1)
70.25	1.3399	3.5	(2,0,-2,0)
70.25	1.3399	3.5	(0,2,-2,0)
70.25	1.3399	3.5	(2,-2,0,0)
76.76	1.2417	12.6	(2,0,-2,1)
76.76	1.2417	6.3	(2,-2,0,1)
86.09	1.1294	5.2	(1,1,-2,2)
86.09	1.1294	10.4	(2,-1,-1,2)
88.81	1.1017	1.8	(0,0,0,3)

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":26.9762,"i":44.1076,"hkl":"(0,0,0,1)","d":3.30521},{"t":33.4387,"i":57.3291,"hkl":"(1,0,-1,0)","d":2.67975},{"t":33.4387,"i":28.6645,"hkl":"(1,-1,0,0)","d":2.67975},{"t":43.4753,"i":100,"hkl":"(1,0,-1,1)","d":2.08156},{"t":55.6131,"i":8.6677,"hkl":"(0,0,0,2)","d":1.65261},{"t":59.7729,"i":6.9675,"hkl":"(1,1,-2,0)","d":1.54715},{"t":59.7729,"i":6.9675,"hkl":"(2,-1,-1,0)","d":1.54715},{"t":59.7729,"i":6.9675,"hkl":"(1,-2,1,0)","d":1.54715},{"t":66.4684,"i":16.4014,"hkl":"(1,0,-1,2)","d":1.40663},{"t":66.4684,"i":8.2007,"hkl":"(1,-1,0,2)","d":1.40663},{"t":66.7575,"i":15.0113,"hkl":"(2,-1,-1,1)","d":1.40124},{"t":66.7576,"i":7.5056,"hkl":"(1,-2,1,1)","d":1.40124},{"t":70.2508,"i":3.4889,"hkl":"(2,0,-2,0)","d":1.33987},{"t":70.2508,"i":3.4889,"hkl":"(0,2,-2,0)","d":1.33987},{"t":70.2508,"i":3.4889,"hkl":"(2,-2,0,0)","d":1.33987},{"t":76.756,"i":12.6213,"hkl":"(2,0,-2,1)","d":1.24172},{"t":76.756,"i":6.3106,"hkl":"(2,-2,0,1)","d":1.24172},{"t":86.089,"i":5.1774,"hkl":"(1,1,-2,2)","d":1.12944},{"t":86.089,"i":10.3547,"hkl":"(2,-1,-1,2)","d":1.12944},{"t":88.8109,"i":1.8164,"hkl":"(0,0,0,3)","d":1.10174}]; // 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-1108"; 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

-0.66260

eV/atom

能量/原子

-21.75745

eV/atom

凸包距离

0.0000

eV/atom

未修正能量

-21.7574

eV/atom

体积/原子

9.14

Å³

c/a 比

1.0682

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

303.164

GPa

G_VRH

199.428

GPa

杨氏模量 E

490.689

GPa

泊松比 ν

0.230

Pugh 比 K/G

1.520

维氏硬度估算

GPa

韧性

Ductile

各向异性

0.210

拉梅 λ

170.212

GPa

特征分析

元素组成（原子分数）

组成信息

主元 / 基质元素

B · 0.667

元素家族

N/A

溶质分数

0.333

间隙分数

0.667

ROM 混合特征雷达

评级与分类

评级 Tier

评分

0.703

家族

Binary Alloy

基质元素

B · 0.667

关联任务

关联的计算任务 ID（5 个）

aaadmtja aaadrzfu aaaegrbz aaaeuuri aaafjjxn

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-1108

参考引用

The crystal structure and related material properties of TaB2 were obtained from the Materials Project database (MP-ID: mp-1108, 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_TaB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09430565
_cell_length_b   3.09430549
_cell_length_c   3.30521129
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999088
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaB2
_chemical_formula_sum   'Ta1 B2'
_cell_volume   27.40667171
_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
  Ta  Ta0  1  -0.00000000  -0.00000000  0.00000000  1.0
  B  B1  1  0.66666700  0.33333300  0.50000000  1.0
  B  B2  1  0.33333300  0.66666700  0.50000000  1.0

获取直接链接