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ThPHN3

Alexandria ALEX

Alex-ID: agm007654792 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
ThPHN3
Alex-ID
agm007654792
元素数
4
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
205.83
ų
晶胞参数 a
6.3928
Å
晶胞参数 b
6.3928
Å
晶胞参数 c
6.0303
Å
α 角
78.12
°
β 角
78.12
°
γ 角
59.27
°

组成

元素组成（原子分数）
组成信息
化学式
ThPHN3
Th
2.00 · 16.7%
P
2.00 · 16.7%
H
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1092
eV/atom
形成能
-0.9898
eV/atom
校正后总能量
-91.7364
eV
原始总能量
-91.7364
eV

电子结构

间接带隙
2.0623
eV
直接带隙
2.2853
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_1122_spg8

分解产物

PH4N3 Th3PN6 PHN2 Th4P3N4

计算时间

2024-02-08 04:19:38

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: agm007654792).

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 agm007654792
data_agm007654792
_cell_length_a     6.39283
_cell_length_b     6.39283
_cell_length_c     6.03027
_cell_angle_alpha  78.12245
_cell_angle_beta   78.12245
_cell_angle_gamma  59.27488
_cell_volume       205.82715
_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 0.23592 0.23592 0.26886 1.00000
  Th2 Th 0.76470 0.76470 0.62324 1.00000
  P1 P 0.15295 0.15295 0.81509 1.00000
  P2 P 0.90503 0.90503 0.12820 1.00000
  H1 H 0.23725 0.82114 0.65909 1.00000
  H2 H 0.82114 0.23725 0.65909 1.00000
  N1 N 0.86715 0.86715 0.88795 1.00000
  N2 N 0.32842 0.91844 0.64950 1.00000
  N3 N 0.91844 0.32842 0.64950 1.00000
  N4 N 0.06131 0.64410 0.28985 1.00000
  N5 N 0.64410 0.06131 0.28985 1.00000
  N6 N 0.06352 0.06352 0.07937 1.00000
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