LaSiAs3
高熵材料 HEA 传统材料 TRAMP-ID: mp-648984 · 空间群: Pbca (#61)
基础信息
化学式
LaSiAs3
MP-ID
mp-648984
元素数
3
位点数
40
密度
5.4634
g/cm³
体积
952.56
ų
晶胞参数 a
5.9185
Å
晶胞参数 b
6.0502
Å
晶胞参数 c
26.6016
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pbca
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
No
堆积分数
-
X 射线衍射
衍射图谱
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 |
|---|---|---|---|
| 6.65 | 13.3008 | 28.2 | (0,0,2) |
| 13.31 | 6.6504 | 4.8 | (0,0,4) |
| 16.09 | 5.5072 | 1.5 | (0,1,2) |
| 19.84 | 4.4753 | 3.9 | (0,1,4) |
| 20.03 | 4.4336 | 7.4 | (0,0,6) |
| 21.26 | 4.1783 | 36.1 | (1,1,1) |
| 24.90 | 3.5762 | 3.2 | (0,1,6) |
| 24.94 | 3.5697 | 1.6 | (1,1,4) |
| 26.81 | 3.3252 | 9.6 | (0,0,8) |
| 26.92 | 3.3114 | 3.5 | (1,1,5) |
| 29.18 | 3.0608 | 1.9 | (1,1,6) |
| 29.53 | 3.0251 | 37.0 | (0,2,0) |
| 30.20 | 2.9593 | 37.6 | (2,0,0) |
| 30.30 | 2.9498 | 12.9 | (0,2,2) |
| 30.68 | 2.9141 | 1.4 | (0,1,8) |
| 30.96 | 2.8886 | 14.2 | (2,0,2) |
| 31.65 | 2.8272 | 100.0 | (1,1,7) |
| 32.52 | 2.7536 | 48.8 | (0,2,4) |
| 33.13 | 2.7037 | 44.2 | (2,0,4) |
| 33.69 | 2.6602 | 41.7 | (0,0,10) |
| 35.94 | 2.4989 | 42.6 | (0,2,6) |
| 36.51 | 2.4613 | 41.1 | (2,0,6) |
| 37.10 | 2.4230 | 5.3 | (1,1,9) |
| 39.53 | 2.2799 | 1.1 | (2,1,6) |
能量属性
形成能/原子
-0.75737
eV/atom
能量/原子
-17.28560
eV/atom
凸包距离
0.0472
eV/atom
未修正能量
-17.2856
eV/atom
体积/原子
23.81
ų
c/a 比
4.4946
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
0.0004
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
组成概览
元素组成（原子分数）
组成信息
主元 / 基质元素
As · 0.600
元素家族
Metalloid-Nonmetal
溶质分数
0.400
间隙分数
0.200
高熵合金特征
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9503
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.9005
J/mol·K
Ω 参数
1.7373
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
24.208%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.4183
越小混合越稳定
VEC
3.200
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-5.594
kJ/mol 且负值为放热混合
熵归一化
0.8650
固溶体倾向
0
相趋势
IM
传统材料特征
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.543
家族
Interstitial Alloy
基质元素
As · 0.600
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-648984
参考引用
The crystal structure and related material properties of LaSiAs3 were obtained from the Materials Project database (MP-ID: mp-648984, 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_LaSiAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91850973
_cell_length_b 6.05022648
_cell_length_c 26.60154643
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSiAs3
_chemical_formula_sum 'La8 Si8 As24'
_cell_volume 952.55680120
_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 0.00200992 -0.00053010 0.09153402 1.0
La La1 1 0.00200992 0.49946990 0.40846598 1.0
La La2 1 0.99799008 0.50053010 0.59153402 1.0
La La3 1 0.49799008 0.49946990 0.90846598 1.0
La La4 1 0.99799008 0.00053010 0.90846598 1.0
La La5 1 0.50200992 0.50053010 0.09153402 1.0
La La6 1 0.50200992 0.00053010 0.40846598 1.0
La La7 1 0.49799008 -0.00053010 0.59153402 1.0
Si Si8 1 0.91797915 0.41286127 0.20744133 1.0
Si Si9 1 0.58202085 0.41286127 0.70744133 1.0
Si Si10 1 0.91797915 0.91286127 0.29255867 1.0
Si Si11 1 0.08202085 0.08713873 0.70744133 1.0
Si Si12 1 0.41797915 0.58713873 0.29255867 1.0
Si Si13 1 0.08202085 0.58713873 0.79255867 1.0
Si Si14 1 0.41797915 0.08713873 0.20744133 1.0
Si Si15 1 0.58202085 0.91286127 0.79255867 1.0
As As16 1 0.25025947 0.74964103 0.50011059 1.0
As As17 1 0.02222430 0.54050789 0.28809412 1.0
As As18 1 0.52222430 0.45949211 0.21190588 1.0
As As19 1 0.02222430 0.04050789 0.21190588 1.0
As As20 1 0.49577699 0.00384864 0.87450057 1.0
As As21 1 0.49577699 0.50384864 0.62549943 1.0
As As22 1 0.24974053 0.74964103 0.00011059 1.0
As As23 1 0.74974053 0.75035897 0.00011059 1.0
As As24 1 0.47777570 0.54050789 0.78809412 1.0
As As25 1 0.50422301 0.49615136 0.37450057 1.0
As As26 1 0.74974053 0.25035897 0.49988941 1.0
As As27 1 0.99577699 0.49615136 0.87450057 1.0
As As28 1 0.00422301 0.00384864 0.37450057 1.0
As As29 1 0.52222430 0.95949211 0.28809412 1.0
As As30 1 0.97777570 0.45949211 0.71190588 1.0
As As31 1 0.75025947 0.25035897 0.99988941 1.0
As As32 1 0.50422301 0.99615136 0.12549943 1.0
As As33 1 0.00422301 0.50384864 0.12549943 1.0
As As34 1 0.47777570 0.04050789 0.71190588 1.0
As As35 1 0.97777570 0.95949211 0.78809412 1.0
As As36 1 0.99577699 0.99615136 0.62549943 1.0
As As37 1 0.24974053 0.24964103 0.49988941 1.0
As As38 1 0.25025947 0.24964103 0.99988941 1.0
As As39 1 0.75025947 0.75035897 0.50011059 1.0
