Y

传统材料 TRA 弹性数据 ELA

MP-ID: mp-112 · 空间群: P6_3/mmc (#194)

Materials Project API

基础信息

化学式

MP-ID

mp-112

元素数

位点数

密度

4.3707

g/cm³

体积

67.56

Å³

晶胞参数 a

3.6426

晶胞参数 b

3.6426

晶胞参数 c

5.8792

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

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 24）

2θ	d (Å)	I	hkl
28.29	3.1546	11.8	(1,0,-1,0)
28.29	3.1546	23.6	(1,-1,0,0)
30.41	2.9396	38.9	(0,0,0,2)
32.20	2.7797	50.0	(1,0,-1,1)
32.20	2.7797	100.0	(1,-1,0,1)
42.01	2.1506	7.9	(1,0,-1,2)
42.01	2.1506	15.7	(1,-1,0,2)
50.08	1.8213	9.3	(1,1,-2,0)
50.08	1.8213	9.3	(2,-1,-1,0)
50.08	1.8213	9.3	(1,-2,1,0)
55.18	1.6647	31.1	(1,0,-1,3)
58.52	1.5773	1.4	(2,0,-2,0)
58.52	1.5773	1.4	(0,2,-2,0)
58.52	1.5773	1.4	(2,-2,0,0)
59.73	1.5482	10.8	(1,1,-2,2)
59.73	1.5482	10.8	(2,-1,-1,2)
59.73	1.5482	10.8	(1,-2,1,2)
60.80	1.5234	7.6	(2,0,-2,1)
60.80	1.5234	7.6	(0,2,-2,1)
60.80	1.5234	7.6	(2,-2,0,1)
63.27	1.4698	4.5	(0,0,0,4)
67.38	1.3899	1.9	(2,0,-2,2)
67.38	1.3899	1.9	(0,2,-2,2)
67.38	1.3899	1.9	(2,-2,0,2)

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":28.2907,"i":11.8046,"hkl":"(1,0,-1,0)","d":3.15456},{"t":28.2907,"i":23.6091,"hkl":"(1,-1,0,0)","d":3.15456},{"t":30.4078,"i":38.949,"hkl":"(0,0,0,2)","d":2.93958},{"t":32.203,"i":50,"hkl":"(1,0,-1,1)","d":2.77969},{"t":32.203,"i":100,"hkl":"(1,-1,0,1)","d":2.77969},{"t":42.0125,"i":7.8559,"hkl":"(1,0,-1,2)","d":2.15058},{"t":42.0125,"i":15.7119,"hkl":"(1,-1,0,2)","d":2.15058},{"t":50.0841,"i":9.3003,"hkl":"(1,1,-2,0)","d":1.82129},{"t":50.0841,"i":9.3003,"hkl":"(2,-1,-1,0)","d":1.82128},{"t":50.0841,"i":9.3003,"hkl":"(1,-2,1,0)","d":1.82128},{"t":55.1762,"i":31.0696,"hkl":"(1,0,-1,3)","d":1.66465},{"t":58.519,"i":1.4369,"hkl":"(2,0,-2,0)","d":1.57728},{"t":58.519,"i":1.4369,"hkl":"(0,2,-2,0)","d":1.57728},{"t":58.519,"i":1.4369,"hkl":"(2,-2,0,0)","d":1.57728},{"t":59.7279,"i":10.7822,"hkl":"(1,1,-2,2)","d":1.54821},{"t":59.728,"i":10.7822,"hkl":"(2,-1,-1,2)","d":1.54821},{"t":59.728,"i":10.7822,"hkl":"(1,-2,1,2)","d":1.54821},{"t":60.8021,"i":7.6474,"hkl":"(2,0,-2,1)","d":1.52341},{"t":60.8021,"i":7.6474,"hkl":"(0,2,-2,1)","d":1.52341},{"t":60.8021,"i":7.6474,"hkl":"(2,-2,0,1)","d":1.52341},{"t":63.2706,"i":4.5007,"hkl":"(0,0,0,4)","d":1.46979},{"t":67.3773,"i":1.8505,"hkl":"(2,0,-2,2)","d":1.38985},{"t":67.3773,"i":1.8505,"hkl":"(0,2,-2,2)","d":1.38985},{"t":67.3774,"i":1.8505,"hkl":"(2,-2,0,2)","d":1.38985},{"t":70.7111,"i":4.7907,"hkl":"(1,0,-1,4)","d":1.33228},{"t":77.7184,"i":7.2908,"hkl":"(2,0,-2,3)","d":1.22874},{"t":77.7185,"i":3.6454,"hkl":"(2,-2,0,3)","d":1.22874},{"t":80.5679,"i":1.1043,"hkl":"(3,-2,-1,0)","d":1.19231},{"t":82.5599,"i":6.2325,"hkl":"(2,1,-3,1)","d":1.16852},{"t":82.5599,"i":3.1162,"hkl":"(3,-1,-2,1)","d":1.16852},{"t":82.5599,"i":6.2325,"hkl":"(3,-2,-1,1)","d":1.16852},{"t":82.5599,"i":3.1162,"hkl":"(2,-3,1,1)","d":1.16852},{"t":84.7536,"i":3.9058,"hkl":"(1,1,-2,4)","d":1.14379},{"t":84.7536,"i":3.9058,"hkl":"(2,-1,-1,4)","d":1.14379},{"t":84.7536,"i":3.9058,"hkl":"(1,-2,1,4)","d":1.14379},{"t":88.4916,"i":1.7818,"hkl":"(2,1,-3,2)","d":1.10488},{"t":88.4917,"i":1.7818,"hkl":"(3,-2,-1,2)","d":1.10488},{"t":88.8064,"i":7.963,"hkl":"(1,0,-1,5)","d":1.10178}]; // 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-112"; 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

0.00000

eV/atom

能量/原子

-20.31360

eV/atom

凸包距离

0.0000

eV/atom

未修正能量

-20.3136

eV/atom

体积/原子

33.78

Å³

c/a 比

1.6140

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

1.3261

μB

磁有序

Unknown

磁性位点数

磁化强度/体积

0.019630

μB/Å³

弹性属性

K_VRH

41.717

GPa

G_VRH

27.122

GPa

杨氏模量 E

66.874

GPa

泊松比 ν

0.233

Pugh 比 K/G

1.538

维氏硬度估算

5.332

GPa

韧性

Ductile

各向异性

0.020

拉梅 λ

23.636

GPa

特征分析

元素组成（原子分数）

组成信息

主元 / 基质元素

Y · 1.000

元素家族

4d-TM

溶质分数

0.000

间隙分数

0.000

弹性模量对比 (GPa)

弹性特征

弹性各向异性 A^U

0.0200

均匀泊松比 ν

0.2330

Debye 温度

254.1

声速

2,760.1

m/s

均匀度

0.2330

关联任务

关联的计算任务 ID（5 个）

aaaciouj aaadrzcu aaaegtvu aaaeuktw aaafbypf

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-112

参考引用

The crystal structure and related material properties of Y were obtained from the Materials Project database (MP-ID: mp-112, 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_Y
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64256962
_cell_length_b   3.64256916
_cell_length_c   5.87915835
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998494
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y
_chemical_formula_sum   Y2
_cell_volume   67.55562608
_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
  Y  Y0  1  0.33333300  0.66666700  0.25000000  1.0
  Y  Y1  1  0.66666700  0.33333300  0.75000000  1.0

获取直接链接