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Ba2UFeS5

Alexandria ALEX

Alex-ID: agm005159925 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ba2UFeS5
Alex-ID
agm005159925
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
473.36
ų
晶胞参数 a
4.1211
Å
晶胞参数 b
9.1043
Å
晶胞参数 c
12.9526
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.08
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2UFeS5
Ba
4.00 · 22.2%
U
2.00 · 11.1%
Fe
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0660
eV/atom
形成能
-1.8610
eV/atom
校正后总能量
-121.9654
eV
原始总能量
-115.3308
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
11.0758
总磁矩
10.1493
μB

其他信息

原型 ID

ABC2D5_211_spg36

分解产物

Ba5(US4)3 BaS Fe FeS

计算时间

2023-01-19 13:53:38.094802

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: agm005159925).

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 agm005159925
data_agm005159925
_cell_length_a     4.12107
_cell_length_b     9.10425
_cell_length_c     12.95258
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.08091
_cell_volume       473.36118
_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
  Ba1 Ba 0.87869 0.75738 0.83186 1.00000
  Ba2 Ba 0.11791 0.23582 0.69043 1.00000
  Ba3 Ba 0.12131 0.24262 0.33186 1.00000
  Ba4 Ba 0.88209 0.76418 0.19043 1.00000
  U1 U 0.80707 0.61413 0.51863 1.00000
  U2 U 0.19293 0.38587 0.01863 1.00000
  Fe1 Fe 0.56279 0.12558 0.93508 1.00000
  Fe2 Fe 0.43721 0.87442 0.43508 1.00000
  S1 S 0.34079 0.68159 0.01200 1.00000
  S2 S 0.69005 0.38009 0.88056 1.00000
  S3 S 0.50348 0.00696 0.78019 1.00000
  S4 S 0.30275 0.60550 0.65720 1.00000
  S5 S 0.95720 0.91440 0.51801 1.00000
  S6 S 0.65921 0.31841 0.51200 1.00000
  S7 S 0.30995 0.61991 0.38056 1.00000
  S8 S 0.49652 0.99304 0.28019 1.00000
  S9 S 0.69725 0.39450 0.15720 1.00000
  S10 S 0.04280 0.08560 0.01801 1.00000
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