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TbSm8Sc3

Alexandria ALEX

Alex-ID: agm005997461 · 空间群: Immm (#71)

基础信息

化学式
TbSm8Sc3
Alex-ID
agm005997461
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
411.85
ų
晶胞参数 a
8.5438
Å
晶胞参数 b
8.5438
Å
晶胞参数 c
8.5438
Å
α 角
96.09
°
β 角
101.43
°
γ 角
134.09
°

组成

元素组成(原子分数)
组成信息
化学式
TbSm8Sc3
Tb
1.00 · 8.3%
Sm
8.00 · 66.7%
Sc
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.4085
eV/atom
形成能
0.4081
eV/atom
校正后总能量
-56.5184
eV
原始总能量
-56.5184
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0192
eV
费米能级态密度
19.1914
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_277_spg71

分解产物

Tb2Sm Sm Sc

计算时间

2023-09-12 17:59:55

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: agm005997461).

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 agm005997461
data_agm005997461
_cell_length_a     8.54382
_cell_length_b     8.54382
_cell_length_c     8.54381
_cell_angle_alpha  96.08592
_cell_angle_beta   101.42889
_cell_angle_gamma  134.09328
_cell_volume       411.85121
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.51088 0.22541 0.28545 1.00000
  Sm2 Sm 0.48912 0.77457 0.71454 1.00000
  Sm3 Sm 0.06004 0.77458 0.28546 1.00000
  Sm4 Sm 0.93996 0.22543 0.71455 1.00000
  Sm5 Sm 0.16492 0.25251 0.41741 1.00000
  Sm6 Sm 0.83508 0.25249 0.08759 1.00000
  Sm7 Sm 0.16490 0.74749 0.91241 1.00000
  Sm8 Sm 0.83510 0.74751 0.58259 1.00000
  Sc1 Sc 0.50000 0.78611 0.28611 1.00000
  Sc2 Sc 0.50000 0.21389 0.71389 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
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