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Cs2SmAlO4

Alexandria ALEX

Alex-ID: agm004765331 · 空间群: Fddd (#70)

基础信息

化学式
Cs2SmAlO4
Alex-ID
agm004765331
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
437.17
ų
晶胞参数 a
5.6727
Å
晶胞参数 b
6.9961
Å
晶胞参数 c
12.3797
Å
α 角
84.67
°
β 角
76.76
°
γ 角
66.08
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2SmAlO4
Cs
4.00 · 25.0%
Sm
2.00 · 12.5%
Al
2.00 · 12.5%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.3108
eV/atom
形成能
-2.5714
eV/atom
校正后总能量
-101.1725
eV
原始总能量
-95.5541
eV

电子结构

间接带隙
2.3740
eV
直接带隙
2.3740
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_114_spg70

分解产物

CsSmO2 CsAlO2

计算时间

2022-07-18 14:57:47.725812

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: agm004765331).

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 agm004765331
data_agm004765331
_cell_length_a     5.67267
_cell_length_b     6.99608
_cell_length_c     12.37972
_cell_angle_alpha  84.67036
_cell_angle_beta   76.75525
_cell_angle_gamma  66.08270
_cell_volume       437.17290
_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
  Cs1 Cs 0.18189 1.00000 0.63622 1.00000
  Cs2 Cs 0.81811 0.00000 0.36378 1.00000
  Cs3 Cs 0.56811 0.50000 0.86378 1.00000
  Cs4 Cs 0.93189 0.50000 0.13622 1.00000
  Sm1 Sm 0.75000 0.50000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.25000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  O1 O 0.34321 0.83425 0.07663 1.00000
  O2 O 0.25409 0.16575 0.92337 1.00000
  O3 O 0.82254 0.83425 0.92337 1.00000
  O4 O 0.58016 0.16575 0.07663 1.00000
  O5 O 0.40679 0.66575 0.42337 1.00000
  O6 O 0.49591 0.33425 0.57663 1.00000
  O7 O 0.92746 0.66575 0.57663 1.00000
  O8 O 0.16984 0.33425 0.42337 1.00000
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