Sm7Cr(Se2O)4

Alexandria ALEX

Alex-ID: agm021309203 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Sm7Cr(Se2O)4

Alex-ID

agm021309203

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

900.29

Å³

晶胞参数 a

3.9856

晶胞参数 b

14.2882

晶胞参数 c

15.8095

α 角

90.00

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

Sm7Cr(Se2O)4

14.00 · 35.0%

2.00 · 5.0%

16.00 · 40.0%

8.00 · 20.0%

能量与稳定性

凸包上方能量

0.0188

eV/atom

形成能

-2.4192

eV/atom

校正后总能量

-277.6588

原始总能量

-268.0144

电子结构

间接带隙

0.9035

直接带隙

1.1150

费米能级态密度

-0.0704

总磁矩

5.9742

μB

其他信息

原型 ID

AB4C7D8_0_spg55

分解产物

Cr2Se3 Sm2SeO2 Sm2Se3

计算时间

2024-12-29 00:18:41

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: agm021309203).

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 agm021309203
data_agm021309203
_cell_length_a     3.98555
_cell_length_b     14.28818
_cell_length_c     15.80950
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       900.29197
_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 0.00000 0.79036 0.37990 1.00000
  Sm2 Sm 0.50000 0.99228 0.31217 1.00000
  Sm3 Sm 0.00000 0.29036 0.12010 1.00000
  Sm4 Sm 0.00000 0.00000 0.00000 1.00000
  Sm5 Sm 0.50000 0.49228 0.18783 1.00000
  Sm6 Sm 0.50000 0.21755 0.83461 1.00000
  Sm7 Sm 0.50000 0.50772 0.81217 1.00000
  Sm8 Sm 0.00000 0.20964 0.62010 1.00000
  Sm9 Sm 0.50000 0.78245 0.16539 1.00000
  Sm10 Sm 0.50000 0.00772 0.68783 1.00000
  Sm11 Sm 0.00000 0.50000 0.50000 1.00000
  Sm12 Sm 0.00000 0.70964 0.87990 1.00000
  Sm13 Sm 0.50000 0.71755 0.66539 1.00000
  Sm14 Sm 0.50000 0.28245 0.33461 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.50000 0.38180 0.96821 1.00000
  Se2 Se 0.50000 0.11820 0.46821 1.00000
  Se3 Se 0.00000 0.65692 0.23386 1.00000
  Se4 Se 0.50000 0.88180 0.53179 1.00000
  Se5 Se 0.50000 0.85308 0.97370 1.00000
  Se6 Se 0.00000 0.15692 0.26614 1.00000
  Se7 Se 0.00000 0.84308 0.73386 1.00000
  Se8 Se 0.00000 0.34308 0.76614 1.00000
  Se9 Se 0.00000 0.56647 0.67206 1.00000
  Se10 Se 0.50000 0.35308 0.52630 1.00000
  Se11 Se 0.00000 0.06647 0.82794 1.00000
  Se12 Se 0.50000 0.64692 0.47370 1.00000
  Se13 Se 0.00000 0.43353 0.32794 1.00000
  Se14 Se 0.00000 0.93353 0.17206 1.00000
  Se15 Se 0.50000 0.14692 0.02630 1.00000
  Se16 Se 0.50000 0.61820 0.03179 1.00000
  O1 O 0.00000 0.54685 0.88047 1.00000
  O2 O 0.00000 0.45315 0.11953 1.00000
  O3 O 0.50000 0.82678 0.31086 1.00000
  O4 O 0.00000 0.04685 0.61953 1.00000
  O5 O 0.00000 0.95315 0.38047 1.00000
  O6 O 0.50000 0.17322 0.68914 1.00000
  O7 O 0.50000 0.32678 0.18914 1.00000
  O8 O 0.50000 0.67322 0.81086 1.00000

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