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TmScAl2O6

Alexandria ALEX

Alex-ID: agm062625748 · 空间群: C2/c (#15)

基础信息

化学式
TmScAl2O6
Alex-ID
agm062625748
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
237.89
ų
晶胞参数 a
6.7199
Å
晶胞参数 b
6.7199
Å
晶胞参数 c
5.4273
Å
α 角
80.75
°
β 角
80.75
°
γ 角
83.78
°

组成

元素组成(原子分数)
组成信息
化学式
TmScAl2O6
Tm
2.00 · 10.0%
Sc
2.00 · 10.0%
Al
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0262
eV/atom
形成能
-3.7367
eV/atom
校正后总能量
-170.8205
eV
原始总能量
-162.3930
eV

电子结构

间接带隙
4.5235
eV
直接带隙
4.7598
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_417_spg15

分解产物

Sc3AlO6 Tm3Al5O12

计算时间

2024-11-08 12:44:59.680847

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: agm062625748).

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 agm062625748
data_agm062625748
_cell_length_a     6.71986
_cell_length_b     6.71986
_cell_length_c     5.42727
_cell_angle_alpha  80.75124
_cell_angle_beta   80.75124
_cell_angle_gamma  83.77841
_cell_volume       237.88718
_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
  Tm1 Tm 0.80818 0.19182 0.75000 1.00000
  Tm2 Tm 0.19182 0.80818 0.25000 1.00000
  Sc1 Sc 0.40492 0.59508 0.75000 1.00000
  Sc2 Sc 0.59508 0.40492 0.25000 1.00000
  Al1 Al 0.11160 0.30115 0.21466 1.00000
  Al2 Al 0.69885 0.88840 0.28534 1.00000
  Al3 Al 0.88840 0.69885 0.78534 1.00000
  Al4 Al 0.30115 0.11160 0.71466 1.00000
  O1 O 0.37340 0.87056 0.86982 1.00000
  O2 O 0.12944 0.62660 0.63018 1.00000
  O3 O 0.62660 0.12944 0.13018 1.00000
  O4 O 0.87056 0.37340 0.36982 1.00000
  O5 O 0.09304 0.19417 0.93835 1.00000
  O6 O 0.80583 0.90696 0.56165 1.00000
  O7 O 0.90696 0.80583 0.06165 1.00000
  O8 O 0.19417 0.09304 0.43835 1.00000
  O9 O 0.48740 0.28963 0.63201 1.00000
  O10 O 0.71037 0.51260 0.86799 1.00000
  O11 O 0.51260 0.71037 0.36799 1.00000
  O12 O 0.28963 0.48740 0.13201 1.00000
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