Zr3CoP2

Alexandria ALEX

Alex-ID: agm005752608 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Zr3CoP2

Alex-ID

agm005752608

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

405.06

Å³

晶胞参数 a

3.7043

晶胞参数 b

10.4182

晶胞参数 c

10.4959

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

Zr3CoP2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0124

eV/atom

形成能

-1.1075

eV/atom

校正后总能量

-200.9312

原始总能量

-200.9312

电子结构

间接带隙

0.0000

直接带隙

0.0119

费米能级态密度

15.7128

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2603_spg62

分解产物

Zr2CoP Zr14P9 ZrCoP

计算时间

2023-08-24 06:51:55.781896

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: agm005752608).

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 agm005752608
data_agm005752608
_cell_length_a     3.70434
_cell_length_b     10.41824
_cell_length_c     10.49588
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       405.06439
_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
  Zr1 Zr 0.25000 0.37847 0.05193 1.00000
  Zr2 Zr 0.75000 0.62153 0.94807 1.00000
  Zr3 Zr 0.75000 0.87847 0.44807 1.00000
  Zr4 Zr 0.25000 0.12153 0.55193 1.00000
  Zr5 Zr 0.25000 0.70007 0.20650 1.00000
  Zr6 Zr 0.75000 0.29993 0.79350 1.00000
  Zr7 Zr 0.75000 0.20007 0.29350 1.00000
  Zr8 Zr 0.25000 0.79993 0.70650 1.00000
  Zr9 Zr 0.25000 0.43572 0.38003 1.00000
  Zr10 Zr 0.75000 0.56428 0.61997 1.00000
  Zr11 Zr 0.75000 0.93572 0.11997 1.00000
  Zr12 Zr 0.25000 0.06428 0.88003 1.00000
  Co1 Co 0.25000 0.12734 0.13152 1.00000
  Co2 Co 0.75000 0.87266 0.86848 1.00000
  Co3 Co 0.75000 0.62734 0.36848 1.00000
  Co4 Co 0.25000 0.37266 0.63152 1.00000
  P1 P 0.25000 0.68797 0.47222 1.00000
  P2 P 0.75000 0.31203 0.52778 1.00000
  P3 P 0.75000 0.18797 0.02778 1.00000
  P4 P 0.25000 0.81203 0.97222 1.00000
  P5 P 0.25000 0.00312 0.30963 1.00000
  P6 P 0.75000 0.99688 0.69037 1.00000
  P7 P 0.75000 0.50312 0.19037 1.00000
  P8 P 0.25000 0.49688 0.80963 1.00000

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