导航

HEAS Data Platform · 材料科学计算数据库

Sm3BiPO

Alexandria ALEX

Alex-ID: agm005038540 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
Sm3BiPO
Alex-ID
agm005038540
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
326.08
ų
晶胞参数 a
4.1710
Å
晶胞参数 b
8.7952
Å
晶胞参数 c
9.1167
Å
α 角
102.85
°
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
Sm3BiPO
Sm
6.00 · 50.0%
Bi
2.00 · 16.7%
P
2.00 · 16.7%
O
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0444
eV/atom
形成能
-1.8855
eV/atom
校正后总能量
-79.4658
eV
原始总能量
-78.0612
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0414
eV
费米能级态密度
4.5841
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_375_spg11

分解产物

Sm6BiP4 Sm5Bi3 SmBi Sm2O3

计算时间

2022-07-09 14:51:04.418000

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: agm005038540).

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 agm005038540
data_agm005038540
_cell_length_a     4.17104
_cell_length_b     8.79524
_cell_length_c     9.11667
_cell_angle_alpha  102.84545
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.07767
_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 0.25000 0.83036 0.47667 1.00000
  Sm2 Sm 0.75000 0.88209 0.14930 1.00000
  Sm3 Sm 0.75000 0.43182 0.15617 1.00000
  Sm4 Sm 0.75000 0.16964 0.52333 1.00000
  Sm5 Sm 0.25000 0.56818 0.84383 1.00000
  Sm6 Sm 0.25000 0.11791 0.85070 1.00000
  Bi1 Bi 0.75000 0.81950 0.77205 1.00000
  Bi2 Bi 0.25000 0.18050 0.22795 1.00000
  P1 P 0.25000 0.65787 0.16039 1.00000
  P2 P 0.75000 0.34213 0.83961 1.00000
  O1 O 0.25000 0.08891 0.59101 1.00000
  O2 O 0.75000 0.91109 0.40899 1.00000
获取直接链接