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Ce2FeHRu

Alexandria ALEX

Alex-ID: agm007195601 · 空间群: P2_1/m (#11)

基础信息

化学式
Ce2FeHRu
Alex-ID
agm007195601
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
164.31
ų
晶胞参数 a
4.9582
Å
晶胞参数 b
4.9708
Å
晶胞参数 c
7.4680
Å
α 角
63.22
°
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
Ce2FeHRu
Ce
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
0.0585
eV/atom
形成能
-0.3204
eV/atom
校正后总能量
-68.8957
eV
原始总能量
-68.8957
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0301
eV
费米能级态密度
6.2006
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1539_spg11

分解产物

CeH2 CeFe CeRu Fe

计算时间

2024-03-16 10:00:28.252500

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: agm007195601).

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 agm007195601
data_agm007195601
_cell_length_a     4.95820
_cell_length_b     4.97083
_cell_length_c     7.46801
_cell_angle_alpha  63.21557
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       164.31104
_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 0.25000 0.87125 0.91408 1.00000
  Ce2 Ce 0.25000 0.75859 0.44834 1.00000
  Ce3 Ce 0.75000 0.12875 0.08592 1.00000
  Ce4 Ce 0.75000 0.24141 0.55166 1.00000
  Fe1 Fe 0.75000 0.65569 0.16589 1.00000
  Fe2 Fe 0.25000 0.34431 0.83411 1.00000
  H1 H 0.75000 0.76168 0.49439 1.00000
  H2 H 0.25000 0.23832 0.50561 1.00000
  Ru1 Ru 0.75000 0.70457 0.74812 1.00000
  Ru2 Ru 0.25000 0.29543 0.25188 1.00000
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