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Sm2ErTmTe6

Alexandria ALEX

Alex-ID: agm004960751 · 空间群: R3 (#146)

基础信息

化学式
Sm2ErTmTe6
Alex-ID
agm004960751
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
365.11
ų
晶胞参数 a
7.7457
Å
晶胞参数 b
7.7456
Å
晶胞参数 c
8.3295
Å
α 角
62.29
°
β 角
62.29
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2ErTmTe6
Sm
2.00 · 20.0%
Er
1.00 · 10.0%
Tm
1.00 · 10.0%
Te
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0566
eV/atom
形成能
-1.3545
eV/atom
校正后总能量
-50.8767
eV
原始总能量
-50.8767
eV

电子结构

间接带隙
1.2590
eV
直接带隙
1.3032
eV
费米能级态密度
-0.0006
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

Sm2Te3 Er2Te3 Tm2Te3

计算时间

2022-08-03 04:01:54.065573

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: agm004960751).

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 agm004960751
data_agm004960751
_cell_length_a     7.74566
_cell_length_b     7.74557
_cell_length_c     8.32947
_cell_angle_alpha  62.29274
_cell_angle_beta   62.28882
_cell_angle_gamma  60.00383
_cell_volume       365.11353
_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 0.51227 0.51231 0.46312 1.00000
  Sm2 Sm 0.01200 0.01197 0.96401 1.00000
  Er1 Er 0.82427 0.82423 0.52727 1.00000
  Tm1 Tm 0.32452 0.32456 0.02641 1.00000
  Te1 Te 0.59443 0.21881 0.25549 1.00000
  Te2 Te 0.21883 0.93129 0.25551 1.00000
  Te3 Te 0.93124 0.59441 0.25548 1.00000
  Te4 Te 0.42980 0.71832 0.75599 1.00000
  Te5 Te 0.71829 0.09595 0.75597 1.00000
  Te6 Te 0.09595 0.42975 0.75595 1.00000
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