Th(PaAs2)2

Alexandria ALEX

Alex-ID: agm003454682 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Th(PaAs2)2

Alex-ID

agm003454682

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

371.94

Å³

晶胞参数 a

4.0928

晶胞参数 b

7.1165

晶胞参数 c

13.3327

α 角

90.00

β 角

90.00

γ 角

106.71

组成

元素组成（原子分数）

组成信息

化学式

Th(PaAs2)2

2.00 · 14.3%

4.00 · 28.6%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.1993

eV/atom

形成能

-0.9394

eV/atom

校正后总能量

-103.1869

原始总能量

-103.1869

电子结构

间接带隙

0.0000

直接带隙

0.0071

费米能级态密度

14.6459

总磁矩

1.3208

μB

其他信息

原型 ID

AB2C4_20_spg63

分解产物

Pa3As4 Th3As4

计算时间

2022-02-16 01:52:37.673924

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: agm003454682).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003454682
data_agm003454682
_cell_length_a     4.09282
_cell_length_b     7.11654
_cell_length_c     13.33274
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.71176
_cell_volume       371.93683
_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 0.61702 0.23405 0.75000 1.00000
  Th2 Th 0.38298 0.76595 0.25000 1.00000
  Pa1 Pa 0.13245 0.26490 0.43604 1.00000
  Pa2 Pa 0.86755 0.73510 0.93604 1.00000
  Pa3 Pa 0.13245 0.26490 0.06396 1.00000
  Pa4 Pa 0.86755 0.73510 0.56396 1.00000
  As1 As 0.76771 0.53541 0.12712 1.00000
  As2 As 0.76771 0.53541 0.37288 1.00000
  As3 As 0.23229 0.46459 0.87288 1.00000
  As4 As 0.23229 0.46459 0.62712 1.00000
  As5 As 0.95977 0.91955 0.75000 1.00000
  As6 As 0.04023 0.08045 0.25000 1.00000
  As7 As 0.50000 0.00000 0.00000 1.00000
  As8 As 0.50000 0.00000 0.50000 1.00000

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