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Tb5Sm2Sc5

Alexandria ALEX

Alex-ID: agm003374484 · 空间群: C2/m (#12)

基础信息

化学式
Tb5Sm2Sc5
Alex-ID
agm003374484
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
350.20
ų
晶胞参数 a
5.4661
Å
晶胞参数 b
6.4047
Å
晶胞参数 c
11.7348
Å
α 角
107.58
°
β 角
90.00
°
γ 角
115.26
°

组成

元素组成(原子分数)
组成信息
化学式
Tb5Sm2Sc5
Tb
5.00 · 41.7%
Sm
2.00 · 16.7%
Sc
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.1057
eV/atom
形成能
0.1039
eV/atom
校正后总能量
-63.0193
eV
原始总能量
-63.0193
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0050
eV
费米能级态密度
22.3050
总磁矩
0.0017
μB

其他信息

原型 ID

A2B5C5_47_spg12

分解产物

Tb5Sm Tb2Sm Sc

计算时间

2022-02-08 21:25:41.158632

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: agm003374484).

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 agm003374484
data_agm003374484
_cell_length_a     5.46613
_cell_length_b     6.40472
_cell_length_c     11.73477
_cell_angle_alpha  107.58172
_cell_angle_beta   90.00000
_cell_angle_gamma  115.26001
_cell_volume       350.20415
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.65565 0.31130 0.99675 1.00000
  Tb3 Tb 0.60225 0.20449 0.26412 1.00000
  Tb4 Tb 0.39775 0.79551 0.73588 1.00000
  Tb5 Tb 0.34435 0.68870 0.00325 1.00000
  Sm1 Sm 0.09014 0.18028 0.73293 1.00000
  Sm2 Sm 0.90986 0.81972 0.26707 1.00000
  Sc1 Sc 0.17665 0.35331 0.47402 1.00000
  Sc2 Sc 0.76036 0.52073 0.77095 1.00000
  Sc3 Sc 0.23964 0.47927 0.22905 1.00000
  Sc4 Sc 0.82335 0.64669 0.52598 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
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