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ErCrGe3

Alexandria ALEX

Alex-ID: agm002145382 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
ErCrGe3
Alex-ID
agm002145382
元素数
3
位点数
10
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
179.88
ų
晶胞参数 a
5.6427
Å
晶胞参数 b
6.0671
Å
晶胞参数 c
6.0671
Å
α 角
120.00
°
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
ErCrGe3
Cr
2.00 · 20.0%
Ge
6.00 · 60.0%
Er
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0780
eV/atom
形成能
-0.3216
eV/atom
校正后总能量
-59.2925
eV
原始总能量
-59.2925
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.4464
总磁矩
2.6836
μB

其他信息

原型 ID

ABC3_12_spg194

分解产物

ErGe2 Cr3Ge Ge

计算时间

2017-04-11 12:53:12

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: agm002145382).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm002145382
data_agm002145382
_cell_length_a     5.64266
_cell_length_b     6.06712
_cell_length_c     6.06712
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.87875
_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 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.75000 0.80705 0.61410 1.00000
  Ge2 Ge 0.25000 0.19295 0.80705 1.00000
  Ge3 Ge 0.75000 0.80705 0.19295 1.00000
  Ge4 Ge 0.25000 0.19295 0.38590 1.00000
  Ge5 Ge 0.25000 0.61410 0.80705 1.00000
  Ge6 Ge 0.75000 0.38590 0.19295 1.00000
  Er1 Er 0.75000 0.33333 0.66667 1.00000
  Er2 Er 0.25000 0.66667 0.33333 1.00000
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