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CaCrP

Alexandria ALEX

Alex-ID: agm002120971 · 空间群: R3m (#160)

基础信息

化学式
CaCrP
Alex-ID
agm002120971
元素数
3
位点数
12
空间群
R3m (#160)
晶系
trigonal
体积
257.49
ų
晶胞参数 a
9.9963
Å
晶胞参数 b
3.9026
Å
晶胞参数 c
6.7784
Å
α 角
90.00
°
β 角
103.16
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CaCrP
Cr
4.00 · 33.3%
Ca
4.00 · 33.3%
P
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.3103
eV/atom
形成能
-0.4794
eV/atom
校正后总能量
-73.8939
eV
原始总能量
-73.8939
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
8.0029
总磁矩
0.2016
μB

其他信息

原型 ID

ABC_3081_spg8

分解产物

Cr3P Ca3P2

计算时间

2021-11-15 04:17:20

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: agm002120971).

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 agm002120971
data_agm002120971
_cell_length_a     9.99629
_cell_length_b     3.90260
_cell_length_c     6.77840
_cell_angle_alpha  90.00000
_cell_angle_beta   103.15744
_cell_angle_gamma  90.00000
_cell_volume       257.49376
_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
  Cr1 Cr 0.32158 0.00000 0.28542 1.00000
  Cr2 Cr 0.32158 0.50000 0.78542 1.00000
  Cr3 Cr 0.43062 0.00000 0.65414 1.00000
  Cr4 Cr 0.43062 0.50000 0.15414 1.00000
  Ca1 Ca 0.67224 0.00000 0.40138 1.00000
  Ca2 Ca 0.67224 0.50000 0.90138 1.00000
  Ca3 Ca 0.02657 0.00000 0.85250 1.00000
  Ca4 Ca 0.02657 0.50000 0.35250 1.00000
  P1 P 0.48118 0.00000 0.00396 1.00000
  P2 P 0.48118 0.50000 0.50396 1.00000
  P3 P 0.19935 0.00000 0.57771 1.00000
  P4 P 0.19935 0.50000 0.07771 1.00000
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