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Tb4Sm3Ho

Alexandria ALEX

Alex-ID: agm018043759 · 空间群: C2/m (#12)

基础信息

化学式
Tb4Sm3Ho
Alex-ID
agm018043759
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
259.01
ų
晶胞参数 a
12.1243
Å
晶胞参数 b
12.1243
Å
晶胞参数 c
6.2163
Å
α 角
75.13
°
β 角
104.87
°
γ 角
162.93
°

组成

元素组成(原子分数)
组成信息
化学式
Tb4Sm3Ho
Tb
4.00 · 50.0%
Sm
3.00 · 37.5%
Ho
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0011
eV/atom
形成能
-0.0027
eV/atom
校正后总能量
-37.2999
eV
原始总能量
-37.2999
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0098
eV
费米能级态密度
8.8291
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_66_spg6

分解产物

Tb2Ho TbSm4Ho Tb2Sm

计算时间

2024-12-04 13:24:45

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: agm018043759).

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 agm018043759
data_agm018043759
_cell_length_a     12.12428
_cell_length_b     12.12428
_cell_length_c     6.21627
_cell_angle_alpha  75.13224
_cell_angle_beta   104.86776
_cell_angle_gamma  162.93257
_cell_volume       259.00683
_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 0.37539 0.62461 0.03964 1.00000
  Tb2 Tb 0.62461 0.37539 0.96036 1.00000
  Tb3 Tb 0.12438 0.87562 0.46115 1.00000
  Tb4 Tb 0.87562 0.12438 0.53885 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.74970 0.25030 0.74963 1.00000
  Sm3 Sm 0.25030 0.74970 0.25037 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
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