Zr4CoGe

Alexandria ALEX

Alex-ID: agm002265053 · 空间群: P4/mcc (#124)

Alexandria Database API

基础信息

化学式

Zr4CoGe

Alex-ID

agm002265053

元素数

位点数

空间群

P4/mcc (#124)

晶系

tetragonal

体积

233.83

Å³

晶胞参数 a

5.4393

晶胞参数 b

6.5566

晶胞参数 c

6.5566

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

Zr4CoGe

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0423

eV/atom

形成能

-0.4537

eV/atom

校正后总能量

-97.3119

原始总能量

-97.3119

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.7121

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_150_spg124

分解产物

Zr2Ge Zr7Co3 ZrCo

计算时间

2018-10-31 07:07:06

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: agm002265053).

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 agm002265053
data_agm002265053
_cell_length_a     5.43931
_cell_length_b     6.55662
_cell_length_c     6.55662
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.83157
_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
  Ge1 Ge 0.75000 0.50000 0.50000 1.00000
  Ge2 Ge 0.25000 0.50000 0.50000 1.00000
  Co1 Co 0.75000 0.00000 0.00000 1.00000
  Co2 Co 0.25000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.15154 0.32675 1.00000
  Zr2 Zr 0.50000 0.84846 0.67325 1.00000
  Zr3 Zr 0.50000 0.67325 0.15154 1.00000
  Zr4 Zr 0.50000 0.32675 0.84846 1.00000
  Zr5 Zr 0.00000 0.84846 0.32675 1.00000
  Zr6 Zr 0.00000 0.67325 0.84846 1.00000
  Zr7 Zr 0.00000 0.32675 0.15154 1.00000
  Zr8 Zr 0.00000 0.15154 0.67325 1.00000

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