Th2PaP3

Alexandria ALEX

Alex-ID: agm005658720 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Th2PaP3

Alex-ID

agm005658720

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

577.47

Å³

晶胞参数 a

7.0718

晶胞参数 b

7.0718

晶胞参数 c

12.9126

α 角

100.51

β 角

100.51

γ 角

109.52

组成

元素组成（原子分数）

组成信息

化学式

Th2PaP3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0059

eV/atom

形成能

-1.4668

eV/atom

校正后总能量

-197.4963

原始总能量

-197.4963

电子结构

间接带隙

0.0000

直接带隙

0.0213

费米能级态密度

15.7287

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

PaP ThP

计算时间

2023-08-24 08:37:46.657028

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: agm005658720).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005658720
data_agm005658720
_cell_length_a     7.07184
_cell_length_b     7.07184
_cell_length_c     12.91264
_cell_angle_alpha  100.50636
_cell_angle_beta   100.50637
_cell_angle_gamma  109.51810
_cell_volume       577.47278
_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 0.99870 0.49870 0.99740 1.00000
  Th2 Th 0.41786 0.41786 0.83572 1.00000
  Th3 Th 0.83214 0.33214 0.66428 1.00000
  Th4 Th 0.25130 0.25130 0.50260 1.00000
  Th5 Th 0.74870 0.74870 0.49740 1.00000
  Th6 Th 0.66786 0.16786 0.33572 1.00000
  Th7 Th 0.58214 0.58214 0.16428 1.00000
  Th8 Th 0.50130 0.00130 0.00260 1.00000
  Pa1 Pa 0.91665 0.91665 0.83330 1.00000
  Pa2 Pa 0.33335 0.83335 0.66670 1.00000
  Pa3 Pa 0.16665 0.66665 0.33330 1.00000
  Pa4 Pa 0.08335 0.08335 0.16670 1.00000
  P1 P 0.16549 0.67497 0.82952 1.00000
  P2 P 0.66403 0.15455 0.82952 1.00000
  P3 P 0.08451 0.07503 0.67048 1.00000
  P4 P 0.58597 0.59545 0.67048 1.00000
  P5 P 0.01112 0.51112 0.50000 1.00000
  P6 P 0.48888 0.98888 0.50000 1.00000
  P7 P 0.40455 0.41403 0.32952 1.00000
  P8 P 0.92497 0.91549 0.32952 1.00000
  P9 P 0.84545 0.33597 0.17048 1.00000
  P10 P 0.32503 0.83451 0.17048 1.00000
  P11 P 0.23887 0.23887 0.00000 1.00000
  P12 P 0.76113 0.76112 1.00000 1.00000

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