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KMgSbS3

Alexandria ALEX

Alex-ID: agm005035446 · 空间群: P2_1/m (#11)

基础信息

化学式
KMgSbS3
Alex-ID
agm005035446
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
353.36
ų
晶胞参数 a
4.0505
Å
晶胞参数 b
9.3400
Å
晶胞参数 c
9.5154
Å
α 角
101.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
KMgSbS3
K
2.00 · 16.7%
Mg
2.00 · 16.7%
Sb
2.00 · 16.7%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0511
eV/atom
形成能
-1.2554
eV/atom
校正后总能量
-53.4680
eV
原始总能量
-49.4872
eV

电子结构

间接带隙
1.7340
eV
直接带隙
1.9009
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_375_spg11

分解产物

KSbS2 MgS

计算时间

2022-07-06 03:23:57.599003

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005035446).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005035446
data_agm005035446
_cell_length_a     4.05046
_cell_length_b     9.33998
_cell_length_c     9.51542
_cell_angle_alpha  101.00240
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       353.36284
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.25000 0.17700 0.21043 1.00000
  K2 K 0.75000 0.82300 0.78957 1.00000
  Mg1 Mg 0.25000 0.10089 0.59677 1.00000
  Mg2 Mg 0.75000 0.89911 0.40323 1.00000
  Sb1 Sb 0.25000 0.64331 0.13828 1.00000
  Sb2 Sb 0.75000 0.35669 0.86172 1.00000
  S1 S 0.75000 0.83945 0.13866 1.00000
  S2 S 0.25000 0.16055 0.86134 1.00000
  S3 S 0.25000 0.82994 0.51818 1.00000
  S4 S 0.75000 0.17006 0.48182 1.00000
  S5 S 0.75000 0.41973 0.12482 1.00000
  S6 S 0.25000 0.58027 0.87518 1.00000
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