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Tb2Sc3Si4

Alexandria ALEX

Alex-ID: agm005679042 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Tb2Sc3Si4
Alex-ID
agm005679042
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
368.23
ų
晶胞参数 a
7.0893
Å
晶胞参数 b
7.3841
Å
晶胞参数 c
7.4020
Å
α 角
90.00
°
β 角
90.00
°
γ 角
108.14
°

组成

元素组成（原子分数）
组成信息
化学式
Tb2Sc3Si4
Tb
4.00 · 22.2%
Sc
6.00 · 33.3%
Si
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0019
eV/atom
形成能
-0.8337
eV/atom
校正后总能量
-114.9101
eV
原始总能量
-114.9101
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
15.4352
总磁矩
0.0003
μB

其他信息

原型 ID

A2B3C4_1306_spg14

分解产物

Tb2Sc3Si4

计算时间

2023-06-28 08:41:30.693411

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: agm005679042).

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 agm005679042
data_agm005679042
_cell_length_a     7.08927
_cell_length_b     7.38409
_cell_length_c     7.40204
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.13550
_cell_volume       368.23165
_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 0.57365 0.19454 0.32600 1.00000
  Tb2 Tb 0.92635 0.80546 0.82600 1.00000
  Tb3 Tb 0.42635 0.80546 0.67400 1.00000
  Tb4 Tb 0.07365 0.19454 0.17400 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.74923 0.24909 0.82064 1.00000
  Sc4 Sc 0.75077 0.75091 0.32064 1.00000
  Sc5 Sc 0.25077 0.75091 0.17936 1.00000
  Sc6 Sc 0.24923 0.24909 0.67936 1.00000
  Si1 Si 0.86711 0.07746 0.53576 1.00000
  Si2 Si 0.63289 0.92254 0.03576 1.00000
  Si3 Si 0.13289 0.92254 0.46424 1.00000
  Si4 Si 0.36711 0.07746 0.96424 1.00000
  Si5 Si 0.87267 0.49397 0.12110 1.00000
  Si6 Si 0.62733 0.50603 0.62110 1.00000
  Si7 Si 0.12733 0.50603 0.87890 1.00000
  Si8 Si 0.37267 0.49397 0.37890 1.00000
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