Ag2As3S6N
高熵材料 HEAMP-ID: mp-733466 · 空间群: P2_1/c (#14)
基础信息
化学式
Ag2As3S6N
MP-ID
mp-733466
元素数
4
位点数
48
密度
3.5772
g/cm³
体积
1,201.17
ų
晶胞参数 a
7.2884
Å
晶胞参数 b
9.7546
Å
晶胞参数 c
19.3045
Å
α 角
61.07
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2_1/c
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mP
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 |
|---|---|---|---|
| 10.36 | 8.5372 | 38.9 | (0,1,0) |
| 10.47 | 8.4476 | 47.4 | (0,0,2) |
| 10.59 | 8.3572 | 86.2 | (0,1,2) |
| 13.23 | 6.6923 | 12.7 | (1,0,1) |
| 15.18 | 5.8380 | 11.3 | (1,1,1) |
| 15.99 | 5.5431 | 59.4 | (1,1,0) |
| 16.06 | 5.5184 | 76.6 | (1,0,2) |
| 16.14 | 5.4930 | 21.7 | (1,1,2) |
| 17.99 | 4.9297 | 1.3 | (0,1,-2) |
| 18.60 | 4.7700 | 1.5 | (1,1,3) |
| 19.92 | 4.4564 | 51.9 | (1,0,3) |
| 20.81 | 4.2686 | 8.2 | (0,2,0) |
| 21.77 | 4.0834 | 19.5 | (1,1,-2) |
| 21.93 | 4.0526 | 6.3 | (1,2,2) |
| 22.09 | 4.0237 | 4.8 | (1,1,4) |
| 22.46 | 3.9592 | 28.8 | (1,2,1) |
| 22.67 | 3.9227 | 4.1 | (1,2,3) |
| 24.16 | 3.6834 | 2.3 | (1,2,0) |
| 24.36 | 3.6545 | 5.7 | (1,0,4) |
| 24.56 | 3.6251 | 2.4 | (1,2,4) |
| 25.00 | 3.5623 | 41.9 | (2,0,1) |
| 25.85 | 3.4463 | 74.5 | (1,1,-3) |
| 26.10 | 3.4136 | 16.4 | (2,1,1) |
| 26.22 | 3.3984 | 1.6 | (1,1,5) |
能量属性
形成能/原子
0.31731
eV/atom
能量/原子
-11.69663
eV/atom
凸包距离
0.4560
eV/atom
未修正能量
-4.0122
eV/atom
体积/原子
25.02
ų
c/a 比
2.6487
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
11.8587
μB
磁有序
FM
磁性位点数
4
磁化强度/体积
0.009870
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
S · 0.500
元素家族
Metalloid-Nonmetal
溶质分数
0.500
间隙分数
0.083
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.1988
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.9672
J/mol·K
Ω 参数
0.5717
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
16.321%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.3149
越小混合越稳定
VEC
6.000
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-11.817
kJ/mol 且负值为放热混合
熵归一化
0.8648
固溶体倾向
0
相趋势
IM
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-733466
参考引用
The crystal structure and related material properties of Ag2As3S6N were obtained from the Materials Project database (MP-ID: mp-733466, 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_Ag2As3S6N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28843200
_cell_length_b 9.75456700
_cell_length_c 19.30447517
_cell_angle_alpha 61.06818403
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2As3S6N
_chemical_formula_sum 'Ag8 As12 S24 N4'
_cell_volume 1201.17266235
_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
Ag Ag0 1 0.98069800 0.15818200 0.00095800 1.0
Ag Ag1 1 0.51930200 0.15818200 0.50095800 1.0
Ag Ag2 1 0.01930200 0.84181800 0.99904200 1.0
Ag Ag3 1 0.48069800 0.84181800 0.49904200 1.0
Ag Ag4 1 0.46470900 0.12494700 0.89983300 1.0
Ag Ag5 1 0.03529100 0.12494700 0.39983300 1.0
Ag Ag6 1 0.53529100 0.87505300 0.10016700 1.0
Ag Ag7 1 0.96470900 0.87505300 0.60016700 1.0
As As8 1 0.40062400 0.45260200 0.91520900 1.0
As As9 1 0.09937600 0.45260200 0.41520900 1.0
As As10 1 0.59937600 0.54739800 0.08479100 1.0
As As11 1 0.90062400 0.54739800 0.58479100 1.0
As As12 1 0.38395100 0.70577500 0.72077700 1.0
As As13 1 0.11604900 0.70577500 0.22077700 1.0
As As14 1 0.61604900 0.29422500 0.27922300 1.0
As As15 1 0.88395100 0.29422500 0.77922300 1.0
As As16 1 0.34621000 0.83237100 0.85244100 1.0
As As17 1 0.15379000 0.83237100 0.35244100 1.0
As As18 1 0.65379000 0.16762900 0.14755900 1.0
As As19 1 0.84621000 0.16762900 0.64755900 1.0
S S20 1 0.31266500 0.20414900 0.00255100 1.0
S S21 1 0.18733500 0.20414900 0.50255100 1.0
S S22 1 0.68733500 0.79585100 0.99744900 1.0
S S23 1 0.81266500 0.79585100 0.49744900 1.0
S S24 1 0.25105600 0.73478800 0.60951000 1.0
S S25 1 0.24894400 0.73478800 0.10951000 1.0
S S26 1 0.74894400 0.26521200 0.39049000 1.0
S S27 1 0.75105600 0.26521200 0.89049000 1.0
S S28 1 0.19570800 0.00837900 0.87292300 1.0
S S29 1 0.30429200 0.00837900 0.37292300 1.0
S S30 1 0.80429200 0.99162100 0.12707700 1.0
S S31 1 0.69570800 0.99162100 0.62707700 1.0
S S32 1 0.24269400 0.47124300 0.80811100 1.0
S S33 1 0.25730600 0.47124300 0.30811100 1.0
S S34 1 0.75730600 0.52875700 0.19188900 1.0
S S35 1 0.74269400 0.52875700 0.69188900 1.0
S S36 1 0.19543500 0.88094200 0.73533700 1.0
S S37 1 0.30456500 0.88094200 0.23533700 1.0
S S38 1 0.80456500 0.11905800 0.26466300 1.0
S S39 1 0.69543500 0.11905800 0.76466300 1.0
S S40 1 0.21273900 0.60586600 0.94959700 1.0
S S41 1 0.28726100 0.60586600 0.44959700 1.0
S S42 1 0.78726100 0.39413400 0.05040300 1.0
S S43 1 0.71273900 0.39413400 0.55040300 1.0
N N44 1 0.69297500 0.67719600 0.33500200 1.0
N N45 1 0.80702500 0.67719600 0.83500200 1.0
N N46 1 0.30702500 0.32280400 0.66499800 1.0
N N47 1 0.19297500 0.32280400 0.16499800 1.0
