BaAgSb

高熵材料 HEA 传统材料 TRA

MP-ID: mp-11213 · 空间群: P6_3/mmc (#194)

Materials Project API

基础信息

化学式

BaAgSb

MP-ID

mp-11213

元素数

位点数

密度

6.1042

g/cm³

体积

199.65

Å³

晶胞参数 a

5.7593

晶胞参数 b

5.7593

晶胞参数 c

6.9502

α 角

90.00

β 角

90.00

γ 角

120.00

空间群

P6_3/mmc

点群

6/mmm

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 23）

2θ	d (Å)	I	hkl
25.63	3.4751	9.5	(0,0,0,2)
31.06	2.8796	79.9	(2,-1,-1,0)
31.06	2.8796	40.0	(1,1,-2,0)
31.37	2.8513	100.0	(1,0,-1,2)
40.69	2.2173	16.7	(2,-1,-1,2)
44.73	2.0261	36.7	(2,0,-2,2)
52.68	1.7376	8.7	(0,0,0,4)
55.25	1.6626	7.6	(3,-3,0,0)
55.25	1.6626	15.1	(3,0,-3,0)
55.45	1.6571	38.1	(3,-1,-2,2)
61.87	1.4998	1.7	(3,-3,0,2)
61.87	1.4998	3.3	(3,0,-3,2)
62.42	1.4877	31.2	(2,-1,-1,4)
64.75	1.4398	13.9	(4,-2,-2,0)
70.84	1.3302	2.3	(4,-2,-2,2)
70.84	1.3302	1.1	(2,2,-4,2)
73.71	1.2852	5.4	(4,-3,-1,2)
73.71	1.2852	10.8	(4,-1,-3,2)
79.85	1.2012	15.5	(3,0,-3,4)
82.12	1.1737	2.0	(4,-4,0,2)
82.12	1.1737	4.1	(4,0,-4,2)
86.19	1.1283	5.5	(1,0,-1,6)
88.11	1.1087	12.4	(4,-2,-2,4)

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":25.6343,"i":9.5297,"hkl":"(0,0,0,2)","d":3.47511},{"t":31.0567,"i":79.9287,"hkl":"(2,-1,-1,0)","d":2.87963},{"t":31.0567,"i":39.9644,"hkl":"(1,1,-2,0)","d":2.87963},{"t":31.3734,"i":100,"hkl":"(1,0,-1,2)","d":2.85128},{"t":40.6915,"i":16.7417,"hkl":"(2,-1,-1,2)","d":2.2173},{"t":44.7284,"i":36.7391,"hkl":"(2,0,-2,2)","d":2.02611},{"t":52.6779,"i":8.7468,"hkl":"(0,0,0,4)","d":1.73756},{"t":55.2517,"i":7.5549,"hkl":"(3,-3,0,0)","d":1.66256},{"t":55.2517,"i":15.1098,"hkl":"(3,0,-3,0)","d":1.66256},{"t":55.4512,"i":38.1168,"hkl":"(3,-1,-2,2)","d":1.65705},{"t":61.8653,"i":1.6696,"hkl":"(3,-3,0,2)","d":1.49976},{"t":61.8653,"i":3.3393,"hkl":"(3,0,-3,2)","d":1.49976},{"t":62.4222,"i":31.1572,"hkl":"(2,-1,-1,4)","d":1.48771},{"t":64.7461,"i":13.9412,"hkl":"(4,-2,-2,0)","d":1.43982},{"t":70.8402,"i":2.2703,"hkl":"(4,-2,-2,2)","d":1.33016},{"t":70.8402,"i":1.1352,"hkl":"(2,2,-4,2)","d":1.33016},{"t":73.7146,"i":5.3756,"hkl":"(4,-3,-1,2)","d":1.28524},{"t":73.7146,"i":10.7511,"hkl":"(4,-1,-3,2)","d":1.28524},{"t":79.8476,"i":15.4508,"hkl":"(3,0,-3,4)","d":1.20124},{"t":82.1211,"i":2.0312,"hkl":"(4,-4,0,2)","d":1.17365},{"t":82.1211,"i":4.0625,"hkl":"(4,0,-4,2)","d":1.17365},{"t":86.1938,"i":5.4762,"hkl":"(1,0,-1,6)","d":1.12834},{"t":88.1132,"i":12.4211,"hkl":"(4,-2,-2,4)","d":1.10865}]; // 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-11213"; 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

-0.40835

eV/atom

能量/原子

-3.37199

eV/atom

凸包距离

0.4367

eV/atom

未修正能量

-3.3080

eV/atom

体积/原子

33.27

Å³

c/a 比

1.2068

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

0.0007

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

Ba · 0.333

元素家族

N/A

溶质分数

0.667

间隙分数

0.000

ROM 混合特征雷达

评级与分类

评级 Tier

评分

0.230

家族

Ba-rich Multi-Component

基质元素

Ba · 0.333

关联任务

关联的计算任务 ID（5 个）

aaadohjf aaadvssw aaaeaffz aaaeqcgw aaafbcqf

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-11213

参考引用

The crystal structure and related material properties of BaAgSb were obtained from the Materials Project database (MP-ID: mp-11213, 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_BaAgSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75926046
_cell_length_b   5.75926046
_cell_length_c   6.95022200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000530
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAgSb
_chemical_formula_sum   'Ba2 Ag2 Sb2'
_cell_volume   199.64697075
_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
  Ba  Ba0  1  0.33333300  0.66666700  0.25000000  1.0
  Ba  Ba1  1  0.66666700  0.33333300  0.75000000  1.0
  Ag  Ag2  1  0.00000000  0.00000000  0.00000000  1.0
  Ag  Ag3  1  0.00000000  0.00000000  0.50000000  1.0
  Sb  Sb4  1  0.33333300  0.66666700  0.75000000  1.0
  Sb  Sb5  1  0.66666700  0.33333300  0.25000000  1.0

获取直接链接