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CaSmVSbO7

Alexandria ALEX

Alex-ID: agm011301643 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
CaSmVSbO7
Alex-ID
agm011301643
元素数
5
位点数
22
空间群
Imma (#74)
晶系
orthorhombic
体积
278.18
ų
晶胞参数 a
7.3252
Å
晶胞参数 b
7.3252
Å
晶胞参数 c
7.3252
Å
α 角
120.70
°
β 角
119.16
°
γ 角
90.13
°

组成

元素组成（原子分数）
组成信息
化学式
CaSmVSbO7
Ca
2.00 · 9.1%
Sm
2.00 · 9.1%
V
2.00 · 9.1%
Sb
2.00 · 9.1%
O
14.00 · 63.6%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.9119
eV/atom
校正后总能量
-173.4004
eV
原始总能量
-160.2043
eV

电子结构

间接带隙
1.6084
eV
直接带隙
1.7067
eV
费米能级态密度
0.0000
总磁矩
1.9831
μB

其他信息

原型 ID

ABCDE7_8_spg74

分解产物

CaSmVSbO7

计算时间

2025-03-02 00:05:38

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: agm011301643).

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 agm011301643
data_agm011301643
_cell_length_a     7.32520
_cell_length_b     7.32520
_cell_length_c     7.32520
_cell_angle_alpha  120.69531
_cell_angle_beta   119.15582
_cell_angle_gamma  90.13413
_cell_volume       278.18426
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.12783 0.37783 0.75000 1.00000
  O2 O 0.87217 0.62217 0.25000 1.00000
  O3 O 0.17118 0.92118 0.25000 1.00000
  O4 O 0.57137 0.32137 0.25000 1.00000
  O5 O 0.17778 0.92003 0.84899 1.00000
  O6 O 0.57104 0.32879 0.65101 1.00000
  O7 O 0.17778 0.32879 0.25775 1.00000
  O8 O 0.57104 0.92003 0.24225 1.00000
  O9 O 0.82882 0.07882 0.75000 1.00000
  O10 O 0.42863 0.67863 0.75000 1.00000
  O11 O 0.82222 0.07997 0.15101 1.00000
  O12 O 0.42896 0.67121 0.34899 1.00000
  O13 O 0.82222 0.67121 0.74225 1.00000
  O14 O 0.42896 0.07997 0.75775 1.00000
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