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Tb5Sm3Ho

Alexandria ALEX

Alex-ID: agm005961499 · 空间群: C2/c (#15)

基础信息

化学式
Tb5Sm3Ho
Alex-ID
agm005961499
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
596.19
ų
晶胞参数 a
6.7191
Å
晶胞参数 b
12.1256
Å
晶胞参数 c
11.4396
Å
α 角
135.80
°
β 角
90.00
°
γ 角
106.09
°

组成

元素组成(原子分数)
组成信息
化学式
Tb5Sm3Ho
Tb
10.00 · 55.6%
Sm
6.00 · 33.3%
Ho
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1710
eV/atom
形成能
0.1673
eV/atom
校正后总能量
-80.8109
eV
原始总能量
-80.8108
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
27.2826
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_372_spg15

分解产物

Tb2Ho TbSm4Ho Tb2Sm

计算时间

2023-08-01 14:07:50.835147

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: agm005961499).

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 agm005961499
data_agm005961499
_cell_length_a     6.71909
_cell_length_b     12.12555
_cell_length_c     11.43962
_cell_angle_alpha  135.80497
_cell_angle_beta   90.00000
_cell_angle_gamma  106.08502
_cell_volume       596.19067
_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 0.31864 0.00000 0.75000 1.00000
  Tb2 Tb 0.70819 0.64956 0.01828 1.00000
  Tb3 Tb 0.60435 0.21502 0.16971 1.00000
  Tb4 Tb 0.29181 0.35044 0.98172 1.00000
  Tb5 Tb 0.38933 0.78498 0.33029 1.00000
  Tb6 Tb 0.68136 0.00000 0.25000 1.00000
  Tb7 Tb 0.94136 0.64956 0.51828 1.00000
  Tb8 Tb 0.05863 0.35044 0.48172 1.00000
  Tb9 Tb 0.61067 0.21502 0.66971 1.00000
  Tb10 Tb 0.39565 0.78498 0.83029 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.38298 0.52445 0.38219 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.61702 0.47555 0.61781 1.00000
  Sm5 Sm 0.14147 0.52445 0.88219 1.00000
  Sm6 Sm 0.85853 0.47555 0.11781 1.00000
  Ho1 Ho 0.77234 0.00000 0.75000 1.00000
  Ho2 Ho 0.22766 0.00000 0.25000 1.00000
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