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Sm3Se2BrO8

Alexandria ALEX

Alex-ID: agm011663207 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
Sm3Se2BrO8
Alex-ID
agm011663207
元素数
4
位点数
56
空间群
Pnma (#62)
晶系
orthorhombic
体积
989.50
ų
晶胞参数 a
5.7630
Å
晶胞参数 b
11.3836
Å
晶胞参数 c
15.0829
Å
α 角
90.00
°
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
Sm3Se2BrO8
Sm
12.00 · 21.4%
Se
8.00 · 14.3%
Br
4.00 · 7.1%
O
32.00 · 57.1%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.6986
eV/atom
校正后总能量
-401.0843
eV
原始总能量
-378.6110
eV

电子结构

间接带隙
4.2865
eV
直接带隙
4.3165
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D8_57_spg62

分解产物

Sm3Se2BrO8

计算时间

2024-12-29 03:54:38

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: agm011663207).

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 agm011663207
data_agm011663207
_cell_length_a     5.76299
_cell_length_b     11.38364
_cell_length_c     15.08292
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       989.49609
_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 0.57409 0.64657 0.25000 1.00000
  Sm2 Sm 0.92591 0.14657 0.75000 1.00000
  Sm3 Sm 0.42591 0.35343 0.75000 1.00000
  Sm4 Sm 0.07409 0.85343 0.25000 1.00000
  Sm5 Sm 0.59594 0.85579 0.43436 1.00000
  Sm6 Sm 0.90406 0.35579 0.56564 1.00000
  Sm7 Sm 0.40406 0.14421 0.93436 1.00000
  Sm8 Sm 0.09594 0.64421 0.06564 1.00000
  Sm9 Sm 0.40406 0.14421 0.56564 1.00000
  Sm10 Sm 0.09594 0.64421 0.43436 1.00000
  Sm11 Sm 0.59594 0.85579 0.06564 1.00000
  Sm12 Sm 0.90406 0.35579 0.93436 1.00000
  Se1 Se 0.60606 0.62278 0.89416 1.00000
  Se2 Se 0.89394 0.12278 0.10584 1.00000
  Se3 Se 0.39394 0.37722 0.39416 1.00000
  Se4 Se 0.10606 0.87722 0.60584 1.00000
  Se5 Se 0.39394 0.37722 0.10584 1.00000
  Se6 Se 0.10606 0.87722 0.89416 1.00000
  Se7 Se 0.60606 0.62278 0.60584 1.00000
  Se8 Se 0.89394 0.12278 0.39416 1.00000
  Br1 Br 0.55315 0.99101 0.25000 1.00000
  Br2 Br 0.94685 0.49101 0.75000 1.00000
  Br3 Br 0.44685 0.00899 0.75000 1.00000
  Br4 Br 0.05315 0.50899 0.25000 1.00000
  O1 O 0.54740 0.49921 0.36650 1.00000
  O2 O 0.95260 0.99921 0.63350 1.00000
  O3 O 0.45260 0.50079 0.86650 1.00000
  O4 O 0.04740 0.00079 0.13350 1.00000
  O5 O 0.45260 0.50079 0.63350 1.00000
  O6 O 0.04740 0.00079 0.36650 1.00000
  O7 O 0.54740 0.49921 0.13350 1.00000
  O8 O 0.95260 0.99921 0.86650 1.00000
  O9 O 0.93528 0.80854 0.97565 1.00000
  O10 O 0.56472 0.30854 0.02435 1.00000
  O11 O 0.06472 0.19146 0.47565 1.00000
  O12 O 0.43528 0.69146 0.52435 1.00000
  O13 O 0.06472 0.19146 0.02435 1.00000
  O14 O 0.43528 0.69146 0.97565 1.00000
  O15 O 0.93528 0.80854 0.52435 1.00000
  O16 O 0.56472 0.30854 0.47565 1.00000
  O17 O 0.82401 0.55969 0.95959 1.00000
  O18 O 0.67599 0.05969 0.04041 1.00000
  O19 O 0.17599 0.44031 0.45959 1.00000
  O20 O 0.32401 0.94031 0.54041 1.00000
  O21 O 0.17599 0.44031 0.04041 1.00000
  O22 O 0.32401 0.94031 0.95959 1.00000
  O23 O 0.82401 0.55969 0.54041 1.00000
  O24 O 0.67599 0.05969 0.45959 1.00000
  O25 O 0.83057 0.74338 0.34701 1.00000
  O26 O 0.66943 0.24338 0.65299 1.00000
  O27 O 0.16943 0.25662 0.84701 1.00000
  O28 O 0.33057 0.75662 0.15299 1.00000
  O29 O 0.16943 0.25662 0.65299 1.00000
  O30 O 0.33057 0.75662 0.34701 1.00000
  O31 O 0.83057 0.74338 0.15299 1.00000
  O32 O 0.66943 0.24338 0.84701 1.00000
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