AsS
传统材料 TRAMP-ID: mp-684081 · 空间群: P1 (#1)
基础信息
化学式
AsS
MP-ID
mp-684081
元素数
2
位点数
48
密度
2.6431
g/cm³
体积
1,613.18
ų
晶胞参数 a
8.4575
Å
晶胞参数 b
10.3177
Å
晶胞参数 c
19.3618
Å
α 角
92.13
°
β 角
91.60
°
γ 角
107.01
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
能量属性
形成能/原子
0.12321
eV/atom
能量/原子
-11.24757
eV/atom
凸包距离
0.2828
eV/atom
未修正能量
-4.2487
eV/atom
体积/原子
33.61
ų
c/a 比
2.2893
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
0.0034
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
As · 0.500
元素家族
N/A
溶质分数
0.500
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.356
家族
Binary Alloy
基质元素
As · 0.500
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-684081
参考引用
The crystal structure and related material properties of AsS were obtained from the Materials Project database (MP-ID: mp-684081, 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_AsS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45746800
_cell_length_b 10.31770359
_cell_length_c 19.36179024
_cell_angle_alpha 92.13352262
_cell_angle_beta 91.59886940
_cell_angle_gamma 107.00966530
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsS
_chemical_formula_sum 'As24 S24'
_cell_volume 1613.18256753
_cell_formula_units_Z 24
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
As As0 1 0.06509200 0.30918600 0.47569100 1.0
As As1 1 0.77000300 0.36662700 0.29008600 1.0
As As2 1 0.29158200 0.00097900 0.99345700 1.0
As As3 1 0.67682900 0.98330100 0.31535900 1.0
As As4 1 0.32774800 0.48169800 0.65139900 1.0
As As5 1 0.50694600 0.65195300 0.22314500 1.0
As As6 1 0.05332600 0.78783500 0.01014900 1.0
As As7 1 0.48080600 0.36146100 0.78339800 1.0
As As8 1 0.75494300 0.85046800 0.21063500 1.0
As As9 1 0.29976600 0.51901200 0.83147400 1.0
As As10 1 0.68042000 0.47890900 0.18323500 1.0
As As11 1 0.75394100 0.50630500 0.49568700 1.0
As As12 1 0.33855300 0.98975400 0.86024000 1.0
As As13 1 0.31804300 0.01091200 0.68191400 1.0
As As14 1 0.99386600 0.71121000 0.52661400 1.0
As As15 1 0.24299300 0.14856500 0.78685900 1.0
As As16 1 0.66502600 0.00717800 0.13374800 1.0
As As17 1 0.67489700 0.52428900 0.36834400 1.0
As As18 1 0.72094100 0.97880500 0.00528400 1.0
As As19 1 0.52836100 0.16365100 0.26946500 1.0
As As20 1 0.31921500 0.49852800 0.51903600 1.0
As As21 1 0.95997400 0.18489600 0.98500400 1.0
As As22 1 0.46447300 0.83522000 0.72469500 1.0
As As23 1 0.21482600 0.63473700 0.72499700 1.0
S S24 1 0.07433900 0.83817400 0.83499900 1.0
S S25 1 0.92453900 0.10164600 0.33975200 1.0
S S26 1 0.91880300 0.69247300 0.34713400 1.0
S S27 1 0.79641100 0.79731400 0.97358700 1.0
S S28 1 0.24787800 0.68456400 0.48261200 1.0
S S29 1 0.61065600 0.20419000 0.92611800 1.0
S S30 1 0.45238500 0.84735400 0.53113100 1.0
S S31 1 0.07342600 0.35481800 0.83195000 1.0
S S32 1 0.08804000 0.69546400 0.90278600 1.0
S S33 1 0.91476400 0.62749600 0.17314000 1.0
S S34 1 0.83223800 0.32943700 0.52686100 1.0
S S35 1 0.35042500 0.14503600 0.35683000 1.0
S S36 1 0.34309300 0.62613500 0.12501800 1.0
S S37 1 0.12170600 0.19392500 0.56916600 1.0
S S38 1 0.20866400 0.17377100 0.03269100 1.0
S S39 1 0.90518500 0.29579100 0.08345000 1.0
S S40 1 0.93781700 0.81942500 0.43314100 1.0
S S41 1 0.06430900 0.89613600 0.66625800 1.0
S S42 1 0.91534100 0.17358700 0.16268400 1.0
S S43 1 0.40665700 0.77761200 0.06182800 1.0
S S44 1 0.08902900 0.30333600 0.65472500 1.0
S S45 1 0.42589400 0.27331200 0.43831200 1.0
S S46 1 0.64262800 0.37640200 0.88101300 1.0
S S47 1 0.55320400 0.78712100 0.61489900 1.0