CaCo9P5

Alexandria ALEX

Alex-ID: agm024155757 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式

CaCo9P5

Alex-ID

agm024155757

元素数

位点数

空间群

P6_3/mmc (#194)

晶系

hexagonal

体积

377.40

Å³

晶胞参数 a

6.6817

晶胞参数 b

6.6817

晶胞参数 c

9.7609

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

CaCo9P5

2.00 · 6.7%

18.00 · 60.0%

10.00 · 33.3%

能量与稳定性

凸包上方能量

0.0509

eV/atom

形成能

-0.6031

eV/atom

校正后总能量

-204.4244

原始总能量

-204.4244

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

23.0286

总磁矩

0.0001

μB

其他信息

原型 ID

AB5C9_9_spg194

分解产物

Co2P CaCo5P3

计算时间

2024-12-20 07:26:40

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: agm024155757).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm024155757
data_agm024155757
_cell_length_a     6.68175
_cell_length_b     6.68175
_cell_length_c     9.76085
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       377.39721
_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 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.54038 0.08076 0.11566 1.00000
  Co2 Co 0.91924 0.45962 0.11566 1.00000
  Co3 Co 0.54038 0.45962 0.11566 1.00000
  Co4 Co 0.45962 0.91924 0.61566 1.00000
  Co5 Co 0.08076 0.54038 0.61566 1.00000
  Co6 Co 0.45962 0.54038 0.61566 1.00000
  Co7 Co 0.08076 0.54038 0.88434 1.00000
  Co8 Co 0.45962 0.91924 0.88434 1.00000
  Co9 Co 0.45962 0.54038 0.88434 1.00000
  Co10 Co 0.91924 0.45962 0.38434 1.00000
  Co11 Co 0.54038 0.08076 0.38434 1.00000
  Co12 Co 0.54038 0.45962 0.38434 1.00000
  Co13 Co 0.20203 0.40406 0.25000 1.00000
  Co14 Co 0.59594 0.79797 0.25000 1.00000
  Co15 Co 0.20203 0.79797 0.25000 1.00000
  Co16 Co 0.79797 0.59594 0.75000 1.00000
  Co17 Co 0.40406 0.20203 0.75000 1.00000
  Co18 Co 0.79797 0.20203 0.75000 1.00000
  P1 P 0.83693 0.67386 0.25000 1.00000
  P2 P 0.32614 0.16307 0.25000 1.00000
  P3 P 0.83693 0.16307 0.25000 1.00000
  P4 P 0.16307 0.32614 0.75000 1.00000
  P5 P 0.67386 0.83693 0.75000 1.00000
  P6 P 0.16307 0.83693 0.75000 1.00000
  P7 P 0.33333 0.66667 0.06662 1.00000
  P8 P 0.66667 0.33333 0.56662 1.00000
  P9 P 0.66667 0.33333 0.93338 1.00000
  P10 P 0.33333 0.66667 0.43338 1.00000

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