Nd5Mo3O16

高熵材料 HEA 传统材料 TRA

MP-ID: mp-558671 · 空间群: Pn-3n (#222)

Materials Project API

基础信息

化学式

Nd5Mo3O16

MP-ID

mp-558671

元素数

位点数

密度

6.0815

g/cm³

体积

1,381.64

Å³

晶胞参数 a

11.1378

晶胞参数 b

11.1378

晶胞参数 c

11.1378

α 角

90.00

β 角

90.00

γ 角

90.00

空间群

Pn-3n

点群

m-3m

晶体系统

Cubic

Bravais 格子

稳定性

堆积分数

0.5236

X 射线衍射

衍射图谱

横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5406 Å

衍射峰（Top 15）

2θ	d (Å)	I	hkl
11.24	7.8693	3.4	(1,1,0)
27.75	3.2126	100.0	(2,2,2)
30.02	2.9743	1.3	(3,2,1)
32.15	2.7822	32.4	(4,0,0)
36.99	2.4285	1.3	(4,2,1)
37.89	2.3727	1.9	(3,3,2)
41.33	2.1825	2.2	(5,1,0)
46.10	1.9673	46.2	(4,4,0)
54.66	1.6777	42.3	(6,2,2)
57.31	1.6063	10.3	(4,4,4)
61.15	1.5144	1.1	(7,2,1)
67.25	1.3911	6.2	(8,0,0)
74.23	1.2766	17.7	(6,6,2)
76.50	1.2442	14.8	(8,4,0)
85.40	1.1358	12.6	(8,4,4)

能量属性

形成能/原子

-3.01280

eV/atom

能量/原子

-8.66051

eV/atom

凸包距离

0.0262

eV/atom

未修正能量

-7.8023

eV/atom

体积/原子

14.39

Å³

c/a 比

1.0000

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

3.9984

μB

磁有序

磁性位点数

磁化强度/体积

0.002890

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 · 0.667

元素家族

N/A

溶质分数

0.333

间隙分数

0.000

ROM 混合特征雷达

评级与分类

评级 Tier

评分

0.612

家族

O-rich Multi-Component

基质元素

O · 0.667

关联任务

关联的计算任务 ID（1 个）

aaacxlaq

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-558671

参考引用

The crystal structure and related material properties of Nd5Mo3O16 were obtained from the Materials Project database (MP-ID: mp-558671, 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_Nd5Mo3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.13778300
_cell_length_b   11.13778300
_cell_length_c   11.13778300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd5Mo3O16
_chemical_formula_sum   'Nd20 Mo12 O64'
_cell_volume   1381.64432181
_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  0.73977700  0.50000000  0.50000000  1.0
  Nd  Nd1  1  0.50000000  0.26022300  0.50000000  1.0
  Nd  Nd2  1  0.25000000  0.25000000  0.75000000  1.0
  Nd  Nd3  1  0.76022300  0.00000000  0.00000000  1.0
  Nd  Nd4  1  0.75000000  0.25000000  0.25000000  1.0
  Nd  Nd5  1  0.25000000  0.75000000  0.25000000  1.0
  Nd  Nd6  1  0.00000000  0.00000000  0.23977700  1.0
  Nd  Nd7  1  0.26022300  0.50000000  0.50000000  1.0
  Nd  Nd8  1  0.50000000  0.50000000  0.73977700  1.0
  Nd  Nd9  1  0.75000000  0.75000000  0.75000000  1.0
  Nd  Nd10  1  0.50000000  0.50000000  0.26022300  1.0
  Nd  Nd11  1  0.23977700  0.00000000  0.00000000  1.0
  Nd  Nd12  1  0.00000000  0.76022300  0.00000000  1.0
  Nd  Nd13  1  0.25000000  0.75000000  0.75000000  1.0
  Nd  Nd14  1  0.75000000  0.25000000  0.75000000  1.0
  Nd  Nd15  1  0.00000000  0.23977700  0.00000000  1.0
  Nd  Nd16  1  0.00000000  0.00000000  0.76022300  1.0
  Nd  Nd17  1  0.25000000  0.25000000  0.25000000  1.0
  Nd  Nd18  1  0.75000000  0.75000000  0.25000000  1.0
  Nd  Nd19  1  0.50000000  0.73977700  0.50000000  1.0
  Mo  Mo20  1  0.50000000  0.25000000  0.00000000  1.0
  Mo  Mo21  1  0.00000000  0.50000000  0.25000000  1.0
  Mo  Mo22  1  0.25000000  0.50000000  0.00000000  1.0
  Mo  Mo23  1  0.75000000  0.50000000  0.00000000  1.0
  Mo  Mo24  1  0.50000000  0.75000000  0.00000000  1.0
  Mo  Mo25  1  0.50000000  0.00000000  0.75000000  1.0
  Mo  Mo26  1  0.00000000  0.50000000  0.75000000  1.0
  Mo  Mo27  1  0.50000000  0.00000000  0.25000000  1.0
  Mo  Mo28  1  0.75000000  0.00000000  0.50000000  1.0
  Mo  Mo29  1  0.00000000  0.75000000  0.50000000  1.0
  Mo  Mo30  1  0.00000000  0.25000000  0.50000000  1.0
  Mo  Mo31  1  0.25000000  0.00000000  0.50000000  1.0
  O  O32  1  0.62900300  0.62900300  0.37099700  1.0
  O  O33  1  0.11635900  0.33436100  0.58025700  1.0
  O  O34  1  0.16563900  0.61635900  0.91974300  1.0
  O  O35  1  0.66563900  0.88364100  0.41974300  1.0
  O  O36  1  0.62900300  0.37099700  0.62900300  1.0
  O  O37  1  0.87099700  0.87099700  0.87099700  1.0
  O  O38  1  0.61635900  0.08025700  0.83436100  1.0
  O  O39  1  0.41974300  0.33436100  0.11635900  1.0
  O  O40  1  0.38364100  0.91974300  0.83436100  1.0
  O  O41  1  0.41974300  0.11635900  0.66563900  1.0
  O  O42  1  0.37099700  0.62900300  0.37099700  1.0
  O  O43  1  0.12900300  0.12900300  0.87099700  1.0
  O  O44  1  0.11635900  0.66563900  0.41974300  1.0
  O  O45  1  0.12900300  0.87099700  0.87099700  1.0
  O  O46  1  0.08025700  0.16563900  0.38364100  1.0
  O  O47  1  0.88364100  0.41974300  0.66563900  1.0
  O  O48  1  0.38364100  0.16563900  0.91974300  1.0
  O  O49  1  0.58025700  0.88364100  0.66563900  1.0
  O  O50  1  0.37099700  0.62900300  0.62900300  1.0
  O  O51  1  0.66563900  0.58025700  0.88364100  1.0
  O  O52  1  0.12900300  0.12900300  0.12900300  1.0
  O  O53  1  0.33436100  0.88364100  0.58025700  1.0
  O  O54  1  0.16563900  0.08025700  0.61635900  1.0
  O  O55  1  0.58025700  0.11635900  0.33436100  1.0
  O  O56  1  0.08025700  0.61635900  0.16563900  1.0
  O  O57  1  0.62900300  0.37099700  0.37099700  1.0
  O  O58  1  0.66563900  0.11635900  0.58025700  1.0
  O  O59  1  0.11635900  0.41974300  0.33436100  1.0
  O  O60  1  0.87099700  0.12900300  0.87099700  1.0
  O  O61  1  0.62900300  0.62900300  0.62900300  1.0
  O  O62  1  0.41974300  0.66563900  0.88364100  1.0
  O  O63  1  0.83436100  0.08025700  0.38364100  1.0
  O  O64  1  0.16563900  0.91974300  0.38364100  1.0
  O  O65  1  0.38364100  0.83436100  0.08025700  1.0
  O  O66  1  0.88364100  0.66563900  0.58025700  1.0
  O  O67  1  0.61635900  0.16563900  0.08025700  1.0
  O  O68  1  0.33436100  0.41974300  0.88364100  1.0
  O  O69  1  0.16563900  0.38364100  0.08025700  1.0
  O  O70  1  0.41974300  0.88364100  0.33436100  1.0
  O  O71  1  0.66563900  0.41974300  0.11635900  1.0
  O  O72  1  0.12900300  0.87099700  0.12900300  1.0
  O  O73  1  0.37099700  0.37099700  0.62900300  1.0
  O  O74  1  0.91974300  0.83436100  0.38364100  1.0
  O  O75  1  0.83436100  0.91974300  0.61635900  1.0
  O  O76  1  0.08025700  0.83436100  0.61635900  1.0
  O  O77  1  0.87099700  0.12900300  0.12900300  1.0
  O  O78  1  0.91974300  0.38364100  0.16563900  1.0
  O  O79  1  0.61635900  0.83436100  0.91974300  1.0
  O  O80  1  0.83436100  0.38364100  0.91974300  1.0
  O  O81  1  0.11635900  0.58025700  0.66563900  1.0
  O  O82  1  0.58025700  0.33436100  0.88364100  1.0
  O  O83  1  0.38364100  0.08025700  0.16563900  1.0
  O  O84  1  0.33436100  0.11635900  0.41974300  1.0
  O  O85  1  0.91974300  0.16563900  0.61635900  1.0
  O  O86  1  0.33436100  0.58025700  0.11635900  1.0
  O  O87  1  0.08025700  0.38364100  0.83436100  1.0
  O  O88  1  0.87099700  0.87099700  0.12900300  1.0
  O  O89  1  0.88364100  0.33436100  0.41974300  1.0
  O  O90  1  0.37099700  0.37099700  0.37099700  1.0
  O  O91  1  0.83436100  0.61635900  0.08025700  1.0
  O  O92  1  0.61635900  0.91974300  0.16563900  1.0
  O  O93  1  0.88364100  0.58025700  0.33436100  1.0
  O  O94  1  0.58025700  0.66563900  0.11635900  1.0
  O  O95  1  0.91974300  0.61635900  0.83436100  1.0

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