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TbSmAs2

Alexandria ALEX

Alex-ID: agm074570855 · 空间群: C2 (#5)

基础信息

化学式
TbSmAs2
Alex-ID
agm074570855
元素数
3
位点数
12
空间群
C2 (#5)
晶系
monoclinic
体积
309.29
ų
晶胞参数 a
7.2342
Å
晶胞参数 b
7.2342
Å
晶胞参数 c
7.2361
Å
α 角
80.41
°
β 角
99.59
°
γ 角
60.02
°

组成

元素组成(原子分数)
组成信息
化学式
TbSmAs2
Tb
3.00 · 25.0%
Sm
3.00 · 25.0%
As
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0037
eV/atom
形成能
-1.5308
eV/atom
校正后总能量
-74.3342
eV
原始总能量
-74.3342
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3356
eV
费米能级态密度
1.7338
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_281_spg166

分解产物

TbSmAs2

计算时间

2025-01-30 16:11:40

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: agm074570855).

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 agm074570855
data_agm074570855
_cell_length_a     7.23420
_cell_length_b     7.23420
_cell_length_c     7.23609
_cell_angle_alpha  80.40768
_cell_angle_beta   99.59232
_cell_angle_gamma  60.02271
_cell_volume       309.29095
_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 0.73575 0.73575 0.00000 1.00000
  Tb2 Tb 0.40258 0.40258 0.00000 1.00000
  Tb3 Tb 0.23506 0.23506 0.50000 1.00000
  Sm1 Sm 0.06834 0.06834 0.00000 1.00000
  Sm2 Sm 0.56912 0.56912 0.50000 1.00000
  Sm3 Sm 0.90270 0.90270 0.50000 1.00000
  As1 As 0.64768 0.15186 0.75131 1.00000
  As2 As 0.32203 0.81832 0.75176 1.00000
  As3 As 0.48502 0.98863 0.24841 1.00000
  As4 As 0.15186 0.64768 0.24869 1.00000
  As5 As 0.81832 0.32203 0.24824 1.00000
  As6 As 0.98863 0.48502 0.75159 1.00000
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