CaCu4(PH)2

Alexandria ALEX

Alex-ID: agm073027847 · 空间群: P4_2/mnm (#136)

Alexandria Database API

基础信息

化学式

CaCu4(PH)2

Alex-ID

agm073027847

元素数

位点数

空间群

P4_2/mnm (#136)

晶系

tetragonal

体积

222.40

Å³

晶胞参数 a

7.5718

晶胞参数 b

7.5718

晶胞参数 c

3.8791

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CaCu4(PH)2

2.00 · 11.1%

8.00 · 44.4%

4.00 · 22.2%

能量与稳定性

凸包上方能量

0.1579

eV/atom

形成能

-0.1784

eV/atom

校正后总能量

-75.0932

原始总能量

-75.0932

电子结构

间接带隙

0.0000

直接带隙

0.0014

费米能级态密度

7.9945

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D4_812_spg136

分解产物

PH4 Ca(Cu2P)2 CaCuP Cu

计算时间

2024-10-28 21:50:28

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: agm073027847).

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 agm073027847
data_agm073027847
_cell_length_a     7.57181
_cell_length_b     7.57181
_cell_length_c     3.87909
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.39713
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.32364 0.08424 0.50000 1.00000
  Cu2 Cu 0.67636 0.91576 0.50000 1.00000
  Cu3 Cu 0.58424 0.17636 0.00000 1.00000
  Cu4 Cu 0.41576 0.82364 0.00000 1.00000
  Cu5 Cu 0.17636 0.58424 0.00000 1.00000
  Cu6 Cu 0.82364 0.41576 0.00000 1.00000
  Cu7 Cu 0.91576 0.67636 0.50000 1.00000
  Cu8 Cu 0.08424 0.32364 0.50000 1.00000
  P1 P 0.78822 0.21178 0.50000 1.00000
  P2 P 0.21178 0.78822 0.50000 1.00000
  P3 P 0.71178 0.71178 0.00000 1.00000
  P4 P 0.28822 0.28822 0.00000 1.00000
  H1 H 0.50000 0.00000 0.25000 1.00000
  H2 H 0.50000 0.00000 0.75000 1.00000
  H3 H 0.00000 0.50000 0.25000 1.00000
  H4 H 0.00000 0.50000 0.75000 1.00000

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