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LaThPa2O8

Alexandria ALEX

Alex-ID: agm067352147 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式
LaThPa2O8
Alex-ID
agm067352147
元素数
4
位点数
12
空间群
I-4m2 (#119)
晶系
tetragonal
体积
170.52
ų
晶胞参数 a
6.7752
Å
晶胞参数 b
6.7752
Å
晶胞参数 c
6.7752
Å
α 角
131.56
°
β 角
131.56
°
γ 角
70.92
°

组成

元素组成（原子分数）
组成信息
化学式
LaThPa2O8
La
1.00 · 8.3%
Th
1.00 · 8.3%
Pa
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0141
eV/atom
形成能
-4.1790
eV/atom
校正后总能量
-121.1608
eV
原始总能量
-115.5425
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0048
eV
费米能级态密度
5.6487
总磁矩
1.0451
μB

其他信息

原型 ID

ABC2D8_296_spg119

分解产物

LaPaO4 ThO2 PaO2

计算时间

2025-02-28 04:26:56

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: agm067352147).

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 agm067352147
data_agm067352147
_cell_length_a     6.77520
_cell_length_b     6.77520
_cell_length_c     6.77520
_cell_angle_alpha  131.56181
_cell_angle_beta   131.56181
_cell_angle_gamma  70.92199
_cell_volume       170.51888
_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
  La1 La 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.75000 0.25000 0.50000 1.00000
  Pa1 Pa 0.25000 0.75000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  O1 O 0.62766 0.63749 0.51962 1.00000
  O2 O 0.11787 0.10804 0.48038 1.00000
  O3 O 0.36251 0.37234 0.48038 1.00000
  O4 O 0.89196 0.88213 0.51962 1.00000
  O5 O 0.62766 0.10804 0.99017 1.00000
  O6 O 0.11787 0.63749 0.00983 1.00000
  O7 O 0.89196 0.37234 0.00983 1.00000
  O8 O 0.36251 0.88213 0.99017 1.00000
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