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Cr2FeHRu

Alexandria ALEX

Alex-ID: agm007199279 · 空间群: P-1 (#2)

基础信息

化学式
Cr2FeHRu
Alex-ID
agm007199279
元素数
4
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
99.68
ų
晶胞参数 a
4.2298
Å
晶胞参数 b
4.5560
Å
晶胞参数 c
5.1740
Å
α 角
90.86
°
β 角
89.17
°
γ 角
89.60
°

组成

元素组成(原子分数)
组成信息
化学式
Cr2FeHRu
Cr
4.00 · 40.0%
Fe
2.00 · 20.0%
H
2.00 · 20.0%
Ru
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1016
eV/atom
形成能
0.0602
eV/atom
校正后总能量
-79.8484
eV
原始总能量
-79.8484
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0197
eV
费米能级态密度
8.7477
总磁矩
-0.0036
μB

其他信息

原型 ID

ABCD2_1696_spg11

分解产物

CrFe11 CrH Cr Ru

计算时间

2025-05-27 11:58:12

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: agm007199279).

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 agm007199279
data_agm007199279
_cell_length_a     4.22976
_cell_length_b     4.55599
_cell_length_c     5.17399
_cell_angle_alpha  90.85584
_cell_angle_beta   89.17064
_cell_angle_gamma  89.59551
_cell_volume       99.68224
_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 0.75657 0.10204 0.40539 1.00000
  Cr2 Cr 0.76456 0.09303 0.86214 1.00000
  Cr3 Cr 0.24343 0.89796 0.59461 1.00000
  Cr4 Cr 0.23544 0.90697 0.13786 1.00000
  Fe1 Fe 0.23559 0.41150 0.38055 1.00000
  Fe2 Fe 0.76441 0.58850 0.61945 1.00000
  H1 H 0.49235 0.23752 0.13740 1.00000
  H2 H 0.50765 0.76248 0.86260 1.00000
  Ru1 Ru 0.24288 0.40429 0.86032 1.00000
  Ru2 Ru 0.75712 0.59571 0.13968 1.00000
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