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Ba4U2MnBiO12

Alexandria ALEX

Alex-ID: agm011289699 · 空间群: C2/m (#12)

基础信息

化学式
Ba4U2MnBiO12
Alex-ID
agm011289699
元素数
5
位点数
20
空间群
C2/m (#12)
晶系
monoclinic
体积
334.44
ų
晶胞参数 a
6.1549
Å
晶胞参数 b
6.1693
Å
晶胞参数 c
10.7357
Å
α 角
89.99
°
β 角
106.12
°
γ 角
119.99
°

组成

元素组成(原子分数)
组成信息
化学式
Ba4U2MnBiO12
Ba
4.00 · 20.0%
U
2.00 · 10.0%
Mn
1.00 · 5.0%
Bi
1.00 · 5.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0272
eV/atom
形成能
-3.1691
eV/atom
校正后总能量
-166.1976
eV
原始总能量
-156.0892
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
7.0362
总磁矩
6.0000
μB

其他信息

原型 ID

ABC2D4E12_49_spg12

分解产物

Ba2UO5 Ba2UMnO6 Bi2O3 Bi

计算时间

2024-12-22 17:47:10

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: agm011289699).

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 agm011289699
data_agm011289699
_cell_length_a     6.15492
_cell_length_b     6.16930
_cell_length_c     10.73575
_cell_angle_alpha  89.99262
_cell_angle_beta   106.11958
_cell_angle_gamma  119.99170
_cell_volume       334.44338
_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 0.25822 0.37885 0.14191 1.00000
  Ba2 Ba 0.25483 0.87690 0.61719 1.00000
  Ba3 Ba 0.74517 0.12310 0.38281 1.00000
  Ba4 Ba 0.74178 0.62115 0.85809 1.00000
  U1 U 0.99814 0.74917 0.25678 1.00000
  U2 U 0.00186 0.25083 0.74322 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  O1 O 0.26993 0.12748 0.35804 1.00000
  O2 O 0.27933 0.63187 0.84302 1.00000
  O3 O 0.72067 0.36813 0.15698 1.00000
  O4 O 0.73007 0.87252 0.64196 1.00000
  O5 O 0.15653 0.83086 0.09607 1.00000
  O6 O 0.18686 0.34551 0.59646 1.00000
  O7 O 0.81314 0.65449 0.40354 1.00000
  O8 O 0.84347 0.16914 0.90393 1.00000
  O9 O 0.27336 0.64602 0.35792 1.00000
  O10 O 0.28373 0.15145 0.84264 1.00000
  O11 O 0.71627 0.84855 0.15736 1.00000
  O12 O 0.72664 0.35398 0.64208 1.00000
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