Ce(Ga3Ir2)2

Alexandria ALEX

Alex-ID: agm027147202 · 空间群: I-42m (#121)

Alexandria Database API

基础信息

化学式

Ce(Ga3Ir2)2

Alex-ID

agm027147202

元素数

位点数

空间群

I-42m (#121)

晶系

tetragonal

体积

203.01

Å³

晶胞参数 a

6.6081

晶胞参数 b

6.6081

晶胞参数 c

6.6081

α 角

120.33

β 角

120.33

γ 角

89.43

组成

元素组成（原子分数）

组成信息

化学式

Ce(Ga3Ir2)2

1.00 · 9.1%

6.00 · 54.5%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.0412

eV/atom

形成能

-0.5478

eV/atom

校正后总能量

-65.5797

原始总能量

-65.5797

电子结构

间接带隙

0.0000

直接带隙

0.0348

费米能级态密度

7.6007

总磁矩

0.0001

μB

其他信息

原型 ID

AB4C6_265_spg8

分解产物

Ce2Ga3Ir4 Ce2Ga5Ir3 Ga5Ir3

计算时间

2025-01-18 00:08:22

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: agm027147202).

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 agm027147202
data_agm027147202
_cell_length_a     6.60812
_cell_length_b     6.60812
_cell_length_c     6.60812
_cell_angle_alpha  120.33045
_cell_angle_beta   120.33045
_cell_angle_gamma  89.42859
_cell_volume       203.01198
_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
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.37499 0.02789 0.00000 1.00000
  Ga2 Ga 0.02789 0.37499 0.00000 1.00000
  Ga3 Ga 0.62501 0.62501 0.65289 1.00000
  Ga4 Ga 0.50000 0.00000 0.50000 1.00000
  Ga5 Ga 0.97211 0.97211 0.34711 1.00000
  Ga6 Ga 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.73621 0.10750 0.00000 1.00000
  Ir2 Ir 0.89250 0.89250 0.62872 1.00000
  Ir3 Ir 0.10750 0.73621 0.00000 1.00000
  Ir4 Ir 0.26379 0.26379 0.37128 1.00000

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