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Sm6Tl2O

Alexandria ALEX

Alex-ID: agm005809488 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式
Sm6Tl2O
Alex-ID
agm005809488
元素数
3
位点数
9
空间群
Fm-3m (#225)
晶系
cubic
体积
245.89
ų
晶胞参数 a
7.0322
Å
晶胞参数 b
7.0322
Å
晶胞参数 c
7.0325
Å
α 角
59.99
°
β 角
59.99
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sm6Tl2O
Sm
6.00 · 66.7%
Tl
2.00 · 22.2%
O
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0678
eV/atom
形成能
-0.8568
eV/atom
校正后总能量
-45.7431
eV
原始总能量
-45.0408
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0070
eV
费米能级态密度
6.2550
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_2_spg225

分解产物

Sm5Tl3 Sm3TlO Sm

计算时间

2023-07-12 21:57:26.427676

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: agm005809488).

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 agm005809488
data_agm005809488
_cell_length_a     7.03217
_cell_length_b     7.03217
_cell_length_c     7.03249
_cell_angle_alpha  59.99490
_cell_angle_beta   59.99491
_cell_angle_gamma  60.00282
_cell_volume       245.89412
_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 0.25336 0.25336 0.74601 1.00000
  Sm2 Sm 0.25373 0.74680 0.25318 1.00000
  Sm3 Sm 0.74627 0.25320 0.74682 1.00000
  Sm4 Sm 0.74680 0.25373 0.25318 1.00000
  Sm5 Sm 0.25320 0.74627 0.74682 1.00000
  Sm6 Sm 0.74664 0.74664 0.25399 1.00000
  Tl1 Tl 0.25000 0.25000 0.24978 1.00000
  Tl2 Tl 0.75000 0.75000 0.75022 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
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