Sm2MgS4

Alexandria ALEX

Alex-ID: agm005255019 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Sm2MgS4

Alex-ID

agm005255019

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

764.86

Å³

晶胞参数 a

7.3675

晶胞参数 b

8.6896

晶胞参数 c

12.3639

α 角

102.53

β 角

96.82

γ 角

92.88

组成

元素组成（原子分数）

组成信息

化学式

Sm2MgS4

8.00 · 28.6%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.1813

eV/atom

形成能

-2.0862

eV/atom

校正后总能量

-168.6184

原始总能量

-158.0031

电子结构

间接带隙

2.1168

直接带隙

2.2098

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_2450_spg2

分解产物

Sm2S3 MgS

计算时间

2023-05-11 19:09:43.451665

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: agm005255019).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005255019
data_agm005255019
_cell_length_a     7.36752
_cell_length_b     8.68963
_cell_length_c     12.36389
_cell_angle_alpha  102.53183
_cell_angle_beta   96.82142
_cell_angle_gamma  92.87557
_cell_volume       764.86216
_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
  Sm1 Sm 0.87549 0.31938 0.65215 1.00000
  Sm2 Sm 0.12451 0.68062 0.34785 1.00000
  Sm3 Sm 0.75391 0.11190 0.98058 1.00000
  Sm4 Sm 0.24609 0.88810 0.01942 1.00000
  Sm5 Sm 0.60605 0.35955 0.27551 1.00000
  Sm6 Sm 0.39395 0.64045 0.72449 1.00000
  Sm7 Sm 0.64982 0.95379 0.36435 1.00000
  Sm8 Sm 0.35018 0.04621 0.63565 1.00000
  Mg1 Mg 0.86914 0.80583 0.68767 1.00000
  Mg2 Mg 0.13086 0.19417 0.31233 1.00000
  Mg3 Mg 0.77397 0.57774 0.98395 1.00000
  Mg4 Mg 0.22603 0.42226 0.01605 1.00000
  S1 S 0.91897 0.33907 0.87918 1.00000
  S2 S 0.08103 0.66093 0.12082 1.00000
  S3 S 0.89947 0.82236 0.88975 1.00000
  S4 S 0.10053 0.17764 0.11025 1.00000
  S5 S 0.85980 0.23306 0.41110 1.00000
  S6 S 0.14020 0.76694 0.58890 1.00000
  S7 S 0.76188 0.66509 0.33945 1.00000
  S8 S 0.23812 0.33491 0.66055 1.00000
  S9 S 0.70893 0.01546 0.60677 1.00000
  S10 S 0.29107 0.98454 0.39323 1.00000
  S11 S 0.68194 0.55992 0.62154 1.00000
  S12 S 0.31806 0.44008 0.37846 1.00000
  S13 S 0.58302 0.02441 0.15927 1.00000
  S14 S 0.41698 0.97559 0.84073 1.00000
  S15 S 0.57603 0.37804 0.06390 1.00000
  S16 S 0.42397 0.62196 0.93610 1.00000

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