NdTiO3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3119 · 空间群: Pnma (#62)

Materials Project API

基础信息

化学式

NdTiO3

MP-ID

mp-3119

元素数

位点数

密度

6.4295

g/cm³

体积

248.05

Å³

晶胞参数 a

5.5056

晶胞参数 b

5.7358

晶胞参数 c

7.8549

α 角

90.00

β 角

90.00

γ 角

90.00

空间群

Pnma

点群

mmm

晶体系统

Orthorhombic

Bravais 格子

稳定性

堆积分数

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
19.69	4.5084	1.2	(1,0,1)
22.38	3.9719	23.9	(1,1,0)
22.64	3.9274	15.4	(0,0,2)
25.12	3.5445	19.2	(1,1,1)
31.19	2.8679	19.3	(0,2,0)
32.05	2.7927	100.0	(1,1,2)
32.53	2.7528	25.0	(2,0,0)
33.26	2.6939	13.1	(0,2,1)
38.02	2.3665	4.1	(2,1,1)
38.88	2.3161	9.9	(0,2,2)
40.00	2.2542	15.1	(2,0,2)
41.30	2.1861	7.3	(1,1,3)
42.34	2.1349	1.1	(1,2,2)
45.68	1.9860	21.0	(2,2,0)
46.23	1.9637	15.5	(0,0,4)
46.99	1.9336	7.3	(0,2,3)
47.21	1.9254	12.5	(2,2,1)
50.68	1.8012	1.2	(2,1,3)
51.57	1.7723	2.1	(2,2,2)
51.95	1.7603	5.7	(1,1,4)
51.95	1.7602	18.0	(1,3,1)
52.34	1.7479	3.0	(3,1,0)
53.72	1.7062	2.8	(3,1,1)
56.04	1.6409	7.4	(1,3,2)

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":19.6914,"i":1.1926,"hkl":"(1,0,1)","d":4.50842},{"t":22.3834,"i":23.9274,"hkl":"(1,1,0)","d":3.97193},{"t":22.6403,"i":15.4402,"hkl":"(0,0,2)","d":3.92743},{"t":25.124,"i":19.1808,"hkl":"(1,1,1)","d":3.54453},{"t":31.1871,"i":19.296,"hkl":"(0,2,0)","d":2.86789},{"t":32.0489,"i":100,"hkl":"(1,1,2)","d":2.79271},{"t":32.5263,"i":24.992,"hkl":"(2,0,0)","d":2.7528},{"t":33.2573,"i":13.0618,"hkl":"(0,2,1)","d":2.69394},{"t":38.0243,"i":4.0571,"hkl":"(2,1,1)","d":2.36647},{"t":38.8838,"i":9.8651,"hkl":"(0,2,2)","d":2.31611},{"t":39.9964,"i":15.1072,"hkl":"(2,0,2)","d":2.25421},{"t":41.2995,"i":7.264,"hkl":"(1,1,3)","d":2.18605},{"t":42.3361,"i":1.1306,"hkl":"(1,2,2)","d":2.13489},{"t":45.6831,"i":20.9906,"hkl":"(2,2,0)","d":1.98596},{"t":46.2306,"i":15.5101,"hkl":"(0,0,4)","d":1.96371},{"t":46.9924,"i":7.3183,"hkl":"(0,2,3)","d":1.93364},{"t":47.2063,"i":12.4946,"hkl":"(2,2,1)","d":1.92538},{"t":50.6816,"i":1.2356,"hkl":"(2,1,3)","d":1.80121},{"t":51.5695,"i":2.0903,"hkl":"(2,2,2)","d":1.77227},{"t":51.9452,"i":5.7073,"hkl":"(1,1,4)","d":1.76033},{"t":51.9496,"i":18.0215,"hkl":"(1,3,1)","d":1.76019},{"t":52.342,"i":2.9711,"hkl":"(3,1,0)","d":1.74791},{"t":53.7236,"i":2.8095,"hkl":"(3,1,1)","d":1.70618},{"t":56.0438,"i":7.411,"hkl":"(1,3,2)","d":1.64092},{"t":56.8222,"i":8.4841,"hkl":"(0,2,4)","d":1.62028},{"t":57.6627,"i":11.5638,"hkl":"(2,0,4)","d":1.59865},{"t":57.7316,"i":22.3778,"hkl":"(3,1,2)","d":1.5969},{"t":58.3156,"i":5.024,"hkl":"(2,2,3)","d":1.58229},{"t":62.4687,"i":9.4085,"hkl":"(1,3,3)","d":1.48671},{"t":63.7028,"i":1.1634,"hkl":"(1,1,5)","d":1.46086},{"t":66.2555,"i":4.6348,"hkl":"(0,4,1)","d":1.41063},{"t":67.0216,"i":10.6803,"hkl":"(2,2,4)","d":1.39636},{"t":68.0466,"i":1.4118,"hkl":"(0,2,5)","d":1.3778},{"t":68.1252,"i":3.2424,"hkl":"(4,0,0)","d":1.3764},{"t":71.5072,"i":1.1424,"hkl":"(4,1,1)","d":1.31939},{"t":72.1543,"i":1.2517,"hkl":"(0,0,6)","d":1.30914},{"t":72.3799,"i":2.6027,"hkl":"(3,1,4)","d":1.30562},{"t":72.3836,"i":5.1178,"hkl":"(3,3,1)","d":1.30556},{"t":75.609,"i":2.2309,"hkl":"(0,4,3)","d":1.25768},{"t":75.7706,"i":5.4913,"hkl":"(2,4,1)","d":1.2554},{"t":75.8271,"i":2.509,"hkl":"(3,3,2)","d":1.25461},{"t":76.6375,"i":8.2865,"hkl":"(1,1,6)","d":1.24335},{"t":76.8171,"i":2.3135,"hkl":"(4,2,0)","d":1.24089},{"t":77.4673,"i":3.2879,"hkl":"(2,2,5)","d":1.23209},{"t":77.9482,"i":2.5171,"hkl":"(4,2,1)","d":1.22569},{"t":80.6152,"i":1.0179,"hkl":"(4,1,3)","d":1.19173},{"t":81.1418,"i":5.0299,"hkl":"(1,3,5)","d":1.18532},{"t":81.3963,"i":1.2702,"hkl":"(2,0,6)","d":1.18226},{"t":81.4587,"i":4.5884,"hkl":"(3,3,3)","d":1.18151},{"t":82.5698,"i":1.149,"hkl":"(3,1,5)","d":1.16841},{"t":84.7395,"i":5.3804,"hkl":"(2,4,3)","d":1.14395},{"t":86.3112,"i":3.2504,"hkl":"(4,0,4)","d":1.12711},{"t":86.8658,"i":2.1352,"hkl":"(4,2,3)","d":1.12133},{"t":87.8063,"i":4.3916,"hkl":"(1,5,1)","d":1.11173}]; // 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-3119"; 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

-3.56693

eV/atom

能量/原子

-9.06844

eV/atom

凸包距离

0.0420

eV/atom

未修正能量

-8.6562

eV/atom

体积/原子

12.40

Å³

c/a 比

1.4267

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

3.9991

μB

磁有序

磁性位点数

磁化强度/体积

0.016120

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

O · 0.600

元素家族

N/A

溶质分数

0.400

间隙分数

0.000

ROM 混合特征雷达

评级与分类

评级 Tier

评分

0.546

家族

O-rich Multi-Component

基质元素

O · 0.600

关联任务

关联的计算任务 ID（5 个）

aaadnfdk aaadrjsw aaadxdpf aaaeufzw aaafspaw

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-3119

参考引用

The crystal structure and related material properties of NdTiO3 were obtained from the Materials Project database (MP-ID: mp-3119, 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_NdTiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.50560400
_cell_length_b   5.73577500
_cell_length_c   7.85485600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdTiO3
_chemical_formula_sum   'Nd4 Ti4 O12'
_cell_volume   248.04775756
_cell_formula_units_Z   4
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
  Nd  Nd0  1  0.01517100  0.93938700  0.75000000  1.0
  Nd  Nd1  1  0.51517100  0.56061300  0.25000000  1.0
  Nd  Nd2  1  0.48482900  0.43938700  0.75000000  1.0
  Nd  Nd3  1  0.98482900  0.06061300  0.25000000  1.0
  Ti  Ti4  1  0.00000000  0.50000000  0.50000000  1.0
  Ti  Ti5  1  0.50000000  0.00000000  0.50000000  1.0
  Ti  Ti6  1  0.50000000  0.00000000  0.00000000  1.0
  Ti  Ti7  1  0.00000000  0.50000000  0.00000000  1.0
  O  O8  1  0.70098300  0.29552000  0.45199200  1.0
  O  O9  1  0.20098300  0.20448000  0.54800800  1.0
  O  O10  1  0.79901700  0.79552000  0.04800800  1.0
  O  O11  1  0.29901700  0.70448000  0.95199200  1.0
  O  O12  1  0.29901700  0.70448000  0.54800800  1.0
  O  O13  1  0.79901700  0.79552000  0.45199200  1.0
  O  O14  1  0.20098300  0.20448000  0.95199200  1.0
  O  O15  1  0.70098300  0.29552000  0.04800800  1.0
  O  O16  1  0.09434300  0.47300900  0.25000000  1.0
  O  O17  1  0.59434300  0.02699100  0.75000000  1.0
  O  O18  1  0.40565700  0.97300900  0.25000000  1.0
  O  O19  1  0.90565700  0.52699100  0.75000000  1.0

获取直接链接