Cr3Re2

Alexandria ALEX

Alex-ID: agm003239683 · 空间群: P4_2/mnm (#136)

Alexandria Database API

基础信息

化学式

Cr3Re2

Alex-ID

agm003239683

元素数

位点数

空间群

P4_2/mnm (#136)

晶系

tetragonal

体积

394.46

Å³

晶胞参数 a

9.1899

晶胞参数 b

9.1899

晶胞参数 c

4.6708

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

Cr3Re2

18.00 · 60.0%

12.00 · 40.0%

能量与稳定性

凸包上方能量

0.0424

eV/atom

形成能

0.0064

eV/atom

校正后总能量

-322.4069

原始总能量

-322.4069

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

37.0429

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3_122_spg35

分解产物

Cr7Re6 Cr

计算时间

2021-12-15 02:30:10.761259

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: agm003239683).

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 agm003239683
data_agm003239683
_cell_length_a     9.18986
_cell_length_b     9.18986
_cell_length_c     4.67077
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       394.46352
_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 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  Cr3 Cr 0.06175 0.25081 0.00000 1.00000
  Cr4 Cr 0.93825 0.74919 0.00000 1.00000
  Cr5 Cr 0.24919 0.56175 0.50000 1.00000
  Cr6 Cr 0.75081 0.43825 0.50000 1.00000
  Cr7 Cr 0.43825 0.75081 0.50000 1.00000
  Cr8 Cr 0.56175 0.24919 0.50000 1.00000
  Cr9 Cr 0.25081 0.06175 0.00000 1.00000
  Cr10 Cr 0.74919 0.93825 0.00000 1.00000
  Cr11 Cr 0.31295 0.31295 0.24862 1.00000
  Cr12 Cr 0.68705 0.68705 0.24862 1.00000
  Cr13 Cr 0.18705 0.81295 0.74862 1.00000
  Cr14 Cr 0.81295 0.18705 0.74862 1.00000
  Cr15 Cr 0.18705 0.81295 0.25138 1.00000
  Cr16 Cr 0.81295 0.18705 0.25138 1.00000
  Cr17 Cr 0.31295 0.31295 0.75138 1.00000
  Cr18 Cr 0.68705 0.68705 0.75138 1.00000
  Re1 Re 0.40092 0.59908 0.00000 1.00000
  Re2 Re 0.59908 0.40092 0.00000 1.00000
  Re3 Re 0.90092 0.90092 0.50000 1.00000
  Re4 Re 0.09908 0.09908 0.50000 1.00000
  Re5 Re 0.13500 0.53286 0.00000 1.00000
  Re6 Re 0.86500 0.46714 0.00000 1.00000
  Re7 Re 0.96714 0.63500 0.50000 1.00000
  Re8 Re 0.03286 0.36500 0.50000 1.00000
  Re9 Re 0.36500 0.03286 0.50000 1.00000
  Re10 Re 0.63500 0.96714 0.50000 1.00000
  Re11 Re 0.53286 0.13500 0.00000 1.00000
  Re12 Re 0.46714 0.86500 0.00000 1.00000

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