Nd5Mo3O16
传统材料 TRAMP-ID: mp-558671 · 空间群: Pn-3n (#222)
基础信息
化学式
Nd5Mo3O16
MP-ID
mp-558671
元素数
3
位点数
96
密度
6.0815
g/cm³
体积
1,381.64
ų
晶胞参数 a
11.1378
Å
晶胞参数 b
11.1378
Å
晶胞参数 c
11.1378
Å
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
cP
稳定性
No
堆积分数
0.5236
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
ų
c/a 比
1.0000
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
3.9984
μB
磁有序
FM
磁性位点数
12
磁化强度/体积
0.002890
μB/ų
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
A
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）
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
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样式: Ball & Stick
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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