Er3Ga4CoGe

Alexandria ALEX

Alex-ID: agm085741007 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Er3Ga4CoGe

Alex-ID

agm085741007

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

175.48

Å³

晶胞参数 a

5.6540

晶胞参数 b

5.6325

晶胞参数 c

5.6535

α 角

82.23

β 角

97.60

γ 角

97.97

组成

元素组成（原子分数）

组成信息

化学式

Er3Ga4CoGe

3.00 · 33.3%

4.00 · 44.4%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.0732

eV/atom

形成能

-0.5873

eV/atom

校正后总能量

-42.8330

原始总能量

-42.8330

电子结构

间接带隙

0.0000

直接带隙

0.0251

费米能级态密度

4.5672

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3D4_237_spg6

分解产物

Er3Ga3CoGe2 Er3Ga5Co

计算时间

2025-02-23 03:17:11

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: agm085741007).

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 agm085741007
data_agm085741007
_cell_length_a     5.65398
_cell_length_b     5.63250
_cell_length_c     5.65346
_cell_angle_alpha  82.22692
_cell_angle_beta   97.60418
_cell_angle_gamma  97.96634
_cell_volume       175.47699
_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
  Er1 Er 0.22724 0.12876 0.20524 1.00000
  Er2 Er 0.55475 0.77263 0.88754 1.00000
  Er3 Er 0.89237 0.42931 0.56529 1.00000
  Ga1 Ga 0.36168 0.62755 0.38248 1.00000
  Ga2 Ga 0.75901 0.90914 0.35972 1.00000
  Ga3 Ga 0.06207 0.91914 0.73841 1.00000
  Ga4 Ga 0.39847 0.26776 0.70407 1.00000
  Co1 Co 0.00937 0.65061 0.10089 1.00000
  Ge1 Ge 0.73504 0.29510 0.05635 1.00000

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