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TbCe2Ru3

Alexandria ALEX

Alex-ID: agm005708968 · 空间群: P-1 (#2)

基础信息

化学式
TbCe2Ru3
Alex-ID
agm005708968
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
248.53
ų
晶胞参数 a
5.0982
Å
晶胞参数 b
4.7648
Å
晶胞参数 c
12.1238
Å
α 角
86.82
°
β 角
89.71
°
γ 角
122.23
°

组成

元素组成(原子分数)
组成信息
化学式
TbCe2Ru3
Tb
2.00 · 16.7%
Ce
4.00 · 33.3%
Ru
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0651
eV/atom
形成能
-0.3344
eV/atom
校正后总能量
-92.6682
eV
原始总能量
-92.6682
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
7.0811
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_391_spg164

分解产物

Tb2CeRu2 CeRu TbRu2

计算时间

2023-08-24 19:27:22.414346

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: agm005708968).

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 agm005708968
data_agm005708968
_cell_length_a     5.09821
_cell_length_b     4.76479
_cell_length_c     12.12375
_cell_angle_alpha  86.81900
_cell_angle_beta   89.70591
_cell_angle_gamma  122.23184
_cell_volume       248.53015
_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
  Tb1 Tb 0.33522 0.67523 0.66623 1.00000
  Tb2 Tb 0.66478 0.32477 0.33377 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.33394 0.65925 0.16814 1.00000
  Ce3 Ce 0.66606 0.34075 0.83186 1.00000
  Ce4 Ce 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.29752 0.59332 0.42344 1.00000
  Ru2 Ru 0.64705 0.27814 0.08650 1.00000
  Ru3 Ru 0.97238 0.95284 0.76389 1.00000
  Ru4 Ru 0.02762 0.04716 0.23611 1.00000
  Ru5 Ru 0.35295 0.72186 0.91350 1.00000
  Ru6 Ru 0.70248 0.40668 0.57656 1.00000
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