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SmY(BiO3)2

Alexandria ALEX

Alex-ID: agm004948331 · 空间群: R3 (#146)

基础信息

化学式
SmY(BiO3)2
Alex-ID
agm004948331
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
164.06
ų
晶胞参数 a
6.0812
Å
晶胞参数 b
6.0816
Å
晶胞参数 c
6.2104
Å
α 角
60.68
°
β 角
60.69
°
γ 角
59.99
°

组成

元素组成(原子分数)
组成信息
化学式
SmY(BiO3)2
Sm
1.00 · 10.0%
Y
1.00 · 10.0%
Bi
2.00 · 20.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0469
eV/atom
形成能
-2.7483
eV/atom
校正后总能量
-76.1808
eV
原始总能量
-71.9670
eV

电子结构

间接带隙
3.1213
eV
直接带隙
3.3176
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

Sm3Bi5O12 Bi2O3 Y2O3

计算时间

2022-08-01 05:26:18.755376

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: agm004948331).

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 agm004948331
data_agm004948331
_cell_length_a     6.08125
_cell_length_b     6.08164
_cell_length_c     6.21035
_cell_angle_alpha  60.68493
_cell_angle_beta   60.69187
_cell_angle_gamma  59.98718
_cell_volume       164.06407
_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 0.80527 0.80542 0.58392 1.00000
  Y1 Y 0.30833 0.30827 0.07503 1.00000
  Bi1 Bi 0.52115 0.52139 0.43609 1.00000
  Bi2 Bi 0.02030 0.02025 0.93896 1.00000
  O1 O 0.62277 0.18316 0.24549 1.00000
  O2 O 0.18317 0.94853 0.24558 1.00000
  O3 O 0.94867 0.62294 0.24534 1.00000
  O4 O 0.43865 0.68143 0.74825 1.00000
  O5 O 0.68151 0.13151 0.74840 1.00000
  O6 O 0.13178 0.43870 0.74814 1.00000
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