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CaTh2PN5

Alexandria ALEX

Alex-ID: agm066424693 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
CaTh2PN5
Alex-ID
agm066424693
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
252.14
ų
晶胞参数 a
7.2018
Å
晶胞参数 b
7.2018
Å
晶胞参数 c
7.2018
Å
α 角
122.77
°
β 角
122.77
°
γ 角
85.27
°

组成

元素组成（原子分数）
组成信息
化学式
CaTh2PN5
Ca
2.00 · 11.1%
Th
4.00 · 22.2%
P
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.5333
eV/atom
校正后总能量
-151.6360
eV
原始总能量
-151.6360
eV

电子结构

间接带隙
1.4373
eV
直接带隙
1.4373
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_41_spg140

分解产物

Th3PN6 Ca2PN3 Th4P3N4 Th3N4

计算时间

2024-12-31 13:01:47

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: agm066424693).

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 agm066424693
data_agm066424693
_cell_length_a     7.20181
_cell_length_b     7.20181
_cell_length_c     7.20181
_cell_angle_alpha  122.76777
_cell_angle_beta   122.76777
_cell_angle_gamma  85.26941
_cell_volume       252.13733
_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
  Ca1 Ca 0.75000 0.75000 0.00000 1.00000
  Ca2 Ca 0.25000 0.25000 0.00000 1.00000
  Th1 Th 0.81203 0.68797 0.50000 1.00000
  Th2 Th 0.68797 0.18797 0.87595 1.00000
  Th3 Th 0.31203 0.81203 0.12405 1.00000
  Th4 Th 0.18797 0.31203 0.50000 1.00000
  P1 P 0.25000 0.75000 0.50000 1.00000
  P2 P 0.75000 0.25000 0.50000 1.00000
  N1 N 0.01894 0.51894 0.23720 1.00000
  N2 N 0.71826 0.21826 0.23720 1.00000
  N3 N 0.98106 0.48106 0.76280 1.00000
  N4 N 0.48106 0.71826 0.50000 1.00000
  N5 N 0.21826 0.98106 0.50000 1.00000
  N6 N 0.51894 0.28174 0.50000 1.00000
  N7 N 0.78174 0.01894 0.50000 1.00000
  N8 N 0.28174 0.78174 0.76280 1.00000
  N9 N 0.00000 0.00000 0.00000 1.00000
  N10 N 0.50000 0.50000 0.00000 1.00000
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