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Sm2Tm4Sc

Alexandria ALEX

Alex-ID: agm012653760 · 空间群: R-3m (#166)

基础信息

化学式
Sm2Tm4Sc
Alex-ID
agm012653760
元素数
3
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
212.71
ų
晶胞参数 a
19.5199
Å
晶胞参数 b
19.5199
Å
晶胞参数 c
19.5199
Å
α 角
10.46
°
β 角
10.46
°
γ 角
10.46
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2Tm4Sc
Sm
2.00 · 28.6%
Tm
4.00 · 57.1%
Sc
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0395
eV/atom
形成能
0.0358
eV/atom
校正后总能量
-33.4141
eV
原始总能量
-33.4141
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
11.7740
总磁矩
-0.0006
μB

其他信息

原型 ID

AB2C4_507_spg12

分解产物

SmTm2 Sc

计算时间

2025-05-22 19:34:31

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: agm012653760).

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 agm012653760
data_agm012653760
_cell_length_a     19.51992
_cell_length_b     19.51992
_cell_length_c     19.51992
_cell_angle_alpha  10.45542
_cell_angle_beta   10.45542
_cell_angle_gamma  10.45542
_cell_volume       212.70613
_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
  Sm1 Sm 0.40598 0.40598 0.40598 1.00000
  Sm2 Sm 0.59402 0.59402 0.59402 1.00000
  Tm1 Tm 0.30974 0.30974 0.30974 1.00000
  Tm2 Tm 0.12153 0.12153 0.12153 1.00000
  Tm3 Tm 0.69026 0.69026 0.69026 1.00000
  Tm4 Tm 0.87847 0.87847 0.87847 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
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