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Ce3V3(B2Ru5)2

Alexandria ALEX

Alex-ID: agm009730693 · 空间群: Amm2 (#38)

基础信息

化学式
Ce3V3(B2Ru5)2
Alex-ID
agm009730693
元素数
4
位点数
20
空间群
Amm2 (#38)
晶系
orthorhombic
体积
277.75
ų
晶胞参数 a
9.5747
Å
晶胞参数 b
9.5747
Å
晶胞参数 c
3.0300
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.78
°

组成

元素组成(原子分数)
组成信息
化学式
Ce3V3(B2Ru5)2
Ce
3.00 · 15.0%
V
3.00 · 15.0%
B
4.00 · 20.0%
Ru
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0273
eV/atom
形成能
-0.4286
eV/atom
校正后总能量
-173.1970
eV
原始总能量
-173.1970
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0111
eV
费米能级态密度
10.6488
总磁矩
0.2481
μB

其他信息

原型 ID

A3B3C4D10_0_spg38

分解产物

Ce2VB2Ru5 CeBRu3 V3Ru5 VB

计算时间

2024-09-25 15:45:17.051172

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: agm009730693).

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 agm009730693
data_agm009730693
_cell_length_a     9.57467
_cell_length_b     9.57467
_cell_length_c     3.02999
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.78253
_cell_volume       277.74672
_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 0.17377 0.17377 0.00000 1.00000
  Ce2 Ce 0.67933 0.32447 0.00000 1.00000
  Ce3 Ce 0.32447 0.67933 0.00000 1.00000
  V1 V 0.00013 0.50198 0.00000 1.00000
  V2 V 0.50198 0.00013 0.00000 1.00000
  V3 V 0.82061 0.82061 0.00000 1.00000
  B1 B 0.63114 0.63114 0.00000 1.00000
  B2 B 0.38102 0.38102 0.00000 1.00000
  B3 B 0.87479 0.11466 0.00000 1.00000
  B4 B 0.11466 0.87479 0.00000 1.00000
  Ru1 Ru 0.50528 0.50528 0.50000 1.00000
  Ru2 Ru 0.98380 0.98380 0.50000 1.00000
  Ru3 Ru 0.79232 0.58570 0.50000 1.00000
  Ru4 Ru 0.21631 0.43220 0.50000 1.00000
  Ru5 Ru 0.71394 0.05801 0.50000 1.00000
  Ru6 Ru 0.27939 0.93115 0.50000 1.00000
  Ru7 Ru 0.93115 0.27939 0.50000 1.00000
  Ru8 Ru 0.05801 0.71394 0.50000 1.00000
  Ru9 Ru 0.43220 0.21631 0.50000 1.00000
  Ru10 Ru 0.58570 0.79232 0.50000 1.00000
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