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CaPa2CuN5

Alexandria ALEX

Alex-ID: agm005176535 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
CaPa2CuN5
Alex-ID
agm005176535
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
242.00
ų
晶胞参数 a
6.5795
Å
晶胞参数 b
6.5795
Å
晶胞参数 c
7.2730
Å
α 角
116.89
°
β 角
116.89
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CaPa2CuN5
Ca
2.00 · 11.1%
Pa
4.00 · 22.2%
Cu
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.3152
eV/atom
形成能
-1.1219
eV/atom
校正后总能量
-150.0385
eV
原始总能量
-150.0385
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
13.2947
总磁矩
0.0005
μB

其他信息

原型 ID

ABC2D5_41_spg140

分解产物

Pa7N12 Ca2PaN3 CaN6 Cu

计算时间

2023-01-16 15:43:18.046100

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: agm005176535).

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 agm005176535
data_agm005176535
_cell_length_a     6.57947
_cell_length_b     6.57947
_cell_length_c     7.27302
_cell_angle_alpha  116.89263
_cell_angle_beta   116.89263
_cell_angle_gamma  90.00000
_cell_volume       242.00321
_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 0.25000 0.25000 0.50000 1.00000
  Ca2 Ca 0.75000 0.75000 0.50000 1.00000
  Pa1 Pa 0.17272 0.32728 0.00000 1.00000
  Pa2 Pa 0.67272 0.17272 0.00000 1.00000
  Pa3 Pa 0.32728 0.82728 1.00000 1.00000
  Pa4 Pa 0.82728 0.67272 0.00000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  N1 N 0.97917 0.47917 0.25273 1.00000
  N2 N 0.72644 0.22644 0.74727 1.00000
  N3 N 0.02083 0.52083 0.74727 1.00000
  N4 N 0.22644 0.02083 0.74727 1.00000
  N5 N 0.52083 0.72644 0.74727 1.00000
  N6 N 0.77356 0.97917 0.25273 1.00000
  N7 N 0.47917 0.27356 0.25273 1.00000
  N8 N 0.27356 0.77356 0.25273 1.00000
  N9 N 0.50000 0.50000 0.00000 1.00000
  N10 N 0.00000 0.00000 0.00000 1.00000
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