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Th4PaO10

Alexandria ALEX

Alex-ID: agm005995328 · 空间群: I4/m (#87)

基础信息

化学式
Th4PaO10
Alex-ID
agm005995328
元素数
3
位点数
15
空间群
I4/m (#87)
晶系
tetragonal
体积
218.64
ų
晶胞参数 a
5.5922
Å
晶胞参数 b
6.8494
Å
晶胞参数 c
6.8494
Å
α 角
80.41
°
β 角
65.91
°
γ 角
65.91
°

组成

元素组成(原子分数)
组成信息
化学式
Th4PaO10
Th
4.00 · 26.7%
Pa
1.00 · 6.7%
O
10.00 · 66.7%

能量与稳定性

凸包上方能量
0.0224
eV/atom
形成能
-4.2795
eV/atom
校正后总能量
-152.9632
eV
原始总能量
-145.9403
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.4210
总磁矩
1.0440
μB

其他信息

原型 ID

AB4C10_7_spg87

分解产物

PaO2 ThO2

计算时间

2023-08-08 12:12:48.203667

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: agm005995328).

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 agm005995328
data_agm005995328
_cell_length_a     5.59220
_cell_length_b     6.84944
_cell_length_c     6.84944
_cell_angle_alpha  80.40715
_cell_angle_beta   65.90677
_cell_angle_gamma  65.90676
_cell_volume       218.63661
_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
  Th1 Th 0.40003 0.80065 0.39928 1.00000
  Th2 Th 0.79932 0.60072 0.80065 1.00000
  Th3 Th 0.20068 0.39928 0.19935 1.00000
  Th4 Th 0.59997 0.19935 0.60072 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.65460 0.29624 0.90178 1.00000
  O3 O 0.04917 0.09822 0.29624 1.00000
  O4 O 0.44362 0.90178 0.70376 1.00000
  O5 O 0.85261 0.70376 0.09822 1.00000
  O6 O 0.34540 0.70376 0.09822 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.14739 0.29624 0.90178 1.00000
  O9 O 0.55638 0.09822 0.29624 1.00000
  O10 O 0.95083 0.90178 0.70376 1.00000
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