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BaU3FePtO8

Alexandria ALEX

Alex-ID: agm010978451 · 空间群: Amm2 (#38)

基础信息

化学式
BaU3FePtO8
Alex-ID
agm010978451
元素数
5
位点数
14
空间群
Amm2 (#38)
晶系
orthorhombic
体积
210.83
ų
晶胞参数 a
7.8784
Å
晶胞参数 b
7.8784
Å
晶胞参数 c
5.4296
Å
α 角
90.00
°
β 角
90.00
°
γ 角
141.27
°

组成

元素组成(原子分数)
组成信息
化学式
BaU3FePtO8
Ba
1.00 · 7.1%
U
3.00 · 21.4%
Fe
1.00 · 7.1%
Pt
1.00 · 7.1%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.8883
eV/atom
形成能
-2.3212
eV/atom
校正后总能量
-122.5001
eV
原始总能量
-114.1488
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0039
eV
费米能级态密度
15.6937
总磁矩
11.9024
μB

其他信息

原型 ID

ABCD3E8_2_spg38

分解产物

FePt BaUO4 UO2

计算时间

2024-07-12 23:04:20.102359

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: agm010978451).

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 agm010978451
data_agm010978451
_cell_length_a     7.87837
_cell_length_b     7.87837
_cell_length_c     5.42961
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.27460
_cell_volume       210.82851
_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 0.15026 0.84974 0.50000 1.00000
  U1 U 0.68386 0.31614 0.00000 1.00000
  U2 U 0.37484 0.62516 0.00000 1.00000
  U3 U 0.86253 0.13747 0.50000 1.00000
  Fe1 Fe 0.03406 0.96594 0.00000 1.00000
  Pt1 Pt 0.49252 0.50748 0.50000 1.00000
  O1 O 0.82077 0.17923 0.00000 1.00000
  O2 O 0.31892 0.68108 0.50000 1.00000
  O3 O 0.71774 0.28226 0.50000 1.00000
  O4 O 0.17024 0.82976 0.00000 1.00000
  O5 O 0.20882 0.27169 0.76359 1.00000
  O6 O 0.72831 0.79118 0.23641 1.00000
  O7 O 0.72831 0.79118 0.76359 1.00000
  O8 O 0.20882 0.27169 0.23641 1.00000
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