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AcSm2BiO8

Alexandria ALEX

Alex-ID: agm004906743 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
AcSm2BiO8
Alex-ID
agm004906743
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
178.55
ų
晶胞参数 a
4.0906
Å
晶胞参数 b
5.4899
Å
晶胞参数 c
7.9603
Å
α 角
90.00
°
β 角
90.00
°
γ 角
92.79
°

组成

元素组成（原子分数）
组成信息
化学式
AcSm2BiO8
Ac
1.00 · 8.3%
Sm
2.00 · 16.7%
Bi
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1829
eV/atom
形成能
-2.7196
eV/atom
校正后总能量
-89.7372
eV
原始总能量
-84.1189
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0224
eV
费米能级态密度
9.4868
总磁矩
2.0489
μB

其他信息

原型 ID

ABC2D8_437_spg47

分解产物

Sm3BiO7 SmBiO4 Ac3BiO7 AcO3

计算时间

2023-01-07 09:45:19.944158

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: agm004906743).

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 agm004906743
data_agm004906743
_cell_length_a     4.09059
_cell_length_b     5.48988
_cell_length_c     7.96033
_cell_angle_alpha  89.99972
_cell_angle_beta   90.00406
_cell_angle_gamma  92.79150
_cell_volume       178.55214
_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
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50007 0.50000 0.76182 1.00000
  Sm2 Sm 0.49993 0.50000 0.23818 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  O1 O 0.02522 0.75256 0.21973 1.00000
  O2 O 0.53979 0.77243 0.00001 1.00000
  O3 O 0.97469 0.24742 0.21972 1.00000
  O4 O 0.97478 0.24744 0.78027 1.00000
  O5 O 0.46021 0.22757 0.99999 1.00000
  O6 O 0.02531 0.75258 0.78028 1.00000
  O7 O 0.50077 0.72432 0.50000 1.00000
  O8 O 0.49923 0.27568 0.50000 1.00000
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