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CeSc2Ru3

Alexandria ALEX

Alex-ID: agm033667907 · 空间群: Immm (#71)

基础信息

化学式
CeSc2Ru3
Alex-ID
agm033667907
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
213.59
ų
晶胞参数 a
8.0501
Å
晶胞参数 b
8.0501
Å
晶胞参数 c
8.0501
Å
α 角
146.40
°
β 角
131.70
°
γ 角
60.13
°

组成

元素组成(原子分数)
组成信息
化学式
CeSc2Ru3
Ce
2.00 · 16.7%
Sc
4.00 · 33.3%
Ru
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0137
eV/atom
形成能
-0.5329
eV/atom
校正后总能量
-99.2443
eV
原始总能量
-99.2443
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0042
eV
费米能级态密度
5.0877
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_142_spg12

分解产物

CeSc3Ru4 CeRu

计算时间

2024-12-06 04:40:09

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: agm033667907).

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 agm033667907
data_agm033667907
_cell_length_a     8.05007
_cell_length_b     8.05007
_cell_length_c     8.05007
_cell_angle_alpha  146.39681
_cell_angle_beta   131.69666
_cell_angle_gamma  60.12712
_cell_volume       213.59140
_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 0.66767 0.66767 0.00000 1.00000
  Ce2 Ce 0.33233 0.33233 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Sc3 Sc 0.84201 0.34201 0.50000 1.00000
  Sc4 Sc 0.15799 0.65799 0.50000 1.00000
  Ru1 Ru 0.25368 0.50000 0.75368 1.00000
  Ru2 Ru 0.74632 0.50000 0.24632 1.00000
  Ru3 Ru 0.58227 0.83303 0.74924 1.00000
  Ru4 Ru 0.91621 0.16697 0.74924 1.00000
  Ru5 Ru 0.08379 0.83303 0.25076 1.00000
  Ru6 Ru 0.41773 0.16697 0.25076 1.00000
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