基础信息
化学式
LaNi5As3
MP-ID
mp-582126
元素数
3
位点数
72
密度
8.1395
g/cm³
体积
1,072.50
ų
晶胞参数 a
3.9162
Å
晶胞参数 b
11.2404
Å
晶胞参数 c
24.3645
Å
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
oP
稳定性
Yes
堆积分数
-
能量属性
形成能/原子
-0.58623
eV/atom
能量/原子
-5.90257
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-5.9026
eV/atom
体积/原子
14.90
ų
c/a 比
6.2216
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
No
总磁矩
0.0047
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
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
Ni · 0.556
元素家族
3d-TM
溶质分数
0.444
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9369
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.7893
J/mol·K
Ω 参数
1.5309
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
18.413%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.3118
越小混合越稳定
VEC
6.889
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-7.407
kJ/mol 且负值为放热混合
熵归一化
0.8528
固溶体倾向
0
相趋势
IM
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-582126
参考引用
The crystal structure and related material properties of LaNi5As3 were obtained from the Materials Project database (MP-ID: mp-582126, 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
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原始 CIF 数据
# generated using pymatgen
data_LaNi5As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91615200
_cell_length_b 11.24035300
_cell_length_c 24.36450600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNi5As3
_chemical_formula_sum 'La8 Ni40 As24'
_cell_volume 1072.49950558
_cell_formula_units_Z 8
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
La La0 1 0.25000000 0.08762400 0.33766700 1.0
La La1 1 0.75000000 0.08658300 0.10355100 1.0
La La2 1 0.75000000 0.58658300 0.39644900 1.0
La La3 1 0.25000000 0.91341700 0.89644900 1.0
La La4 1 0.25000000 0.58762400 0.16233300 1.0
La La5 1 0.75000000 0.41237600 0.83766700 1.0
La La6 1 0.75000000 0.91237600 0.66233300 1.0
La La7 1 0.25000000 0.41341700 0.60355100 1.0
Ni Ni8 1 0.75000000 0.47966600 0.26971300 1.0
Ni Ni9 1 0.75000000 0.66201000 0.74871600 1.0
Ni Ni10 1 0.25000000 0.33799000 0.25128400 1.0
Ni Ni11 1 0.25000000 0.11726200 0.58928700 1.0
Ni Ni12 1 0.25000000 0.02033400 0.76971300 1.0
Ni Ni13 1 0.75000000 0.97966600 0.23028700 1.0
Ni Ni14 1 0.25000000 0.20762300 0.48949900 1.0
Ni Ni15 1 0.25000000 0.47930600 0.03371600 1.0
Ni Ni16 1 0.75000000 0.19530700 0.23317400 1.0
Ni Ni17 1 0.25000000 0.58982400 0.49601400 1.0
Ni Ni18 1 0.25000000 0.61726200 0.91071300 1.0
Ni Ni19 1 0.25000000 0.30469300 0.73317400 1.0
Ni Ni20 1 0.75000000 0.60284000 0.64983200 1.0
Ni Ni21 1 0.25000000 0.27908000 0.15264100 1.0
Ni Ni22 1 0.75000000 0.02069400 0.53371600 1.0
Ni Ni23 1 0.75000000 0.29237700 0.98949900 1.0
Ni Ni24 1 0.75000000 0.88273800 0.41071300 1.0
Ni Ni25 1 0.75000000 0.10284000 0.85016800 1.0
Ni Ni26 1 0.25000000 0.39716000 0.35016800 1.0
Ni Ni27 1 0.75000000 0.41017600 0.50398600 1.0
Ni Ni28 1 0.75000000 0.28715400 0.41341200 1.0
Ni Ni29 1 0.25000000 0.83799000 0.24871600 1.0
Ni Ni30 1 0.25000000 0.21284600 0.91341200 1.0
Ni Ni31 1 0.75000000 0.78715400 0.08658800 1.0
Ni Ni32 1 0.75000000 0.91017600 0.99601400 1.0
Ni Ni33 1 0.25000000 0.97930600 0.46628400 1.0
Ni Ni34 1 0.25000000 0.52033400 0.73028700 1.0
Ni Ni35 1 0.75000000 0.52069400 0.96628400 1.0
Ni Ni36 1 0.25000000 0.71284600 0.58658800 1.0
Ni Ni37 1 0.25000000 0.70762300 0.01050100 1.0
Ni Ni38 1 0.25000000 0.08982400 0.00398600 1.0
Ni Ni39 1 0.75000000 0.16201000 0.75128400 1.0
Ni Ni40 1 0.75000000 0.72092000 0.84735900 1.0
Ni Ni41 1 0.75000000 0.38273800 0.08928700 1.0
Ni Ni42 1 0.25000000 0.77908000 0.34735900 1.0
Ni Ni43 1 0.25000000 0.80469300 0.76682600 1.0
Ni Ni44 1 0.75000000 0.79237700 0.51050100 1.0
Ni Ni45 1 0.75000000 0.69530700 0.26682600 1.0
Ni Ni46 1 0.75000000 0.22092000 0.65264100 1.0
Ni Ni47 1 0.25000000 0.89716000 0.14983200 1.0
As As48 1 0.75000000 0.59990700 0.55283700 1.0
As As49 1 0.75000000 0.72688100 0.94355100 1.0
As As50 1 0.75000000 0.41182500 0.70338000 1.0
As As51 1 0.75000000 0.08849100 0.44005200 1.0
As As52 1 0.25000000 0.77311900 0.44355100 1.0
As As53 1 0.25000000 0.08817500 0.20338000 1.0
As As54 1 0.25000000 0.62320600 0.81445600 1.0
As As55 1 0.25000000 0.12320600 0.68554400 1.0
As As56 1 0.25000000 0.70102300 0.68264000 1.0
As As57 1 0.75000000 0.58849100 0.05994800 1.0
As As58 1 0.25000000 0.27311900 0.05644900 1.0
As As59 1 0.75000000 0.79897700 0.18264000 1.0
As As60 1 0.75000000 0.29897700 0.31736000 1.0
As As61 1 0.75000000 0.87679400 0.31445600 1.0
As As62 1 0.75000000 0.22688100 0.55644900 1.0
As As63 1 0.75000000 0.37679400 0.18554400 1.0
As As64 1 0.25000000 0.20102300 0.81736000 1.0
As As65 1 0.25000000 0.40009300 0.44716300 1.0
As As66 1 0.25000000 0.41150900 0.94005200 1.0
As As67 1 0.25000000 0.90009300 0.05283700 1.0
As As68 1 0.25000000 0.58817500 0.29662000 1.0
As As69 1 0.75000000 0.09990700 0.94716300 1.0
As As70 1 0.25000000 0.91150900 0.55994800 1.0
As As71 1 0.75000000 0.91182500 0.79662000 1.0