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Ba2ThMg4UO12

Alexandria ALEX

Alex-ID: agm011339722 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
Ba2ThMg4UO12
Alex-ID
agm011339722
元素数
5
位点数
20
空间群
Cm (#8)
晶系
monoclinic
体积
270.28
ų
晶胞参数 a
5.7512
Å
晶胞参数 b
5.7512
Å
晶胞参数 c
8.1768
Å
α 角
88.51
°
β 角
88.51
°
γ 角
89.86
°

组成

元素组成（原子分数）
组成信息
化学式
Ba2ThMg4UO12
Ba
2.00 · 10.0%
Th
1.00 · 5.0%
Mg
4.00 · 20.0%
U
1.00 · 5.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.2416
eV/atom
形成能
-3.0931
eV/atom
校正后总能量
-150.2947
eV
原始总能量
-141.8672
eV

电子结构

间接带隙
0.1509
eV
直接带隙
0.2236
eV
费米能级态密度
1.9623
总磁矩
2.0156
μB

其他信息

原型 ID

ABC2D4E12_3_spg1

分解产物

BaUO4 Ba2UO5 BaO10 MgO ThO2

计算时间

2024-05-30 20:25:37.777858

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: agm011339722).

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 agm011339722
data_agm011339722
_cell_length_a     5.75121
_cell_length_b     5.75121
_cell_length_c     8.17683
_cell_angle_alpha  88.50713
_cell_angle_beta   88.50713
_cell_angle_gamma  89.86419
_cell_volume       270.27585
_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 0.24628 0.24628 0.98319 1.00000
  Ba2 Ba 0.74165 0.74165 0.51994 1.00000
  Th1 Th 0.24554 0.24554 0.49197 1.00000
  Mg1 Mg 0.22370 0.73642 0.75335 1.00000
  Mg2 Mg 0.77788 0.24936 0.25561 1.00000
  Mg3 Mg 0.24936 0.77788 0.25561 1.00000
  Mg4 Mg 0.73642 0.22370 0.75335 1.00000
  U1 U 0.69704 0.69704 0.06342 1.00000
  O1 O 0.95798 0.59013 0.22013 1.00000
  O2 O 0.42377 0.04079 0.70367 1.00000
  O3 O 0.35931 0.73218 0.98926 1.00000
  O4 O 0.82630 0.22029 0.50509 1.00000
  O5 O 0.73218 0.35931 0.98926 1.00000
  O6 O 0.22029 0.82630 0.50509 1.00000
  O7 O 0.04079 0.42377 0.70367 1.00000
  O8 O 0.59013 0.95798 0.22013 1.00000
  O9 O 0.09122 0.09122 0.25177 1.00000
  O10 O 0.46982 0.46982 0.69552 1.00000
  O11 O 0.88348 0.88348 0.86536 1.00000
  O12 O 0.48685 0.48685 0.27460 1.00000
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