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CaTm2O4

Alexandria ALEX

Alex-ID: agm003214219 · 空间群: Fd-3m (#227)

基础信息

化学式
CaTm2O4
Alex-ID
agm003214219
元素数
3
位点数
14
空间群
Fd-3m (#227)
晶系
cubic
体积
216.15
ų
晶胞参数 a
6.7363
Å
晶胞参数 b
6.7363
Å
晶胞参数 c
6.7363
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
CaTm2O4
Ca
2.00 · 14.3%
Tm
4.00 · 28.6%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0252
eV/atom
形成能
-3.8466
eV/atom
校正后总能量
-115.4084
eV
原始总能量
-109.7901
eV

电子结构

间接带隙
4.0570
eV
直接带隙
4.1916
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_6_spg74

分解产物

Tm2O3 CaO

计算时间

2021-12-05 17:03:30.315663

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: agm003214219).

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 agm003214219
data_agm003214219
_cell_length_a     6.73628
_cell_length_b     6.73628
_cell_length_c     6.73628
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       216.14511
_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
  Ca1 Ca 0.25000 0.25000 0.25000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.62500 0.12500 0.62500 1.00000
  Tm2 Tm 0.12500 0.62500 0.62500 1.00000
  Tm3 Tm 0.62500 0.62500 0.62500 1.00000
  Tm4 Tm 0.62500 0.62500 0.12500 1.00000
  O1 O 0.38886 0.38886 0.38886 1.00000
  O2 O 0.86114 0.86114 0.41658 1.00000
  O3 O 0.83342 0.38886 0.38886 1.00000
  O4 O 0.38886 0.83342 0.38886 1.00000
  O5 O 0.86114 0.86114 0.86114 1.00000
  O6 O 0.38886 0.38886 0.83342 1.00000
  O7 O 0.41658 0.86114 0.86114 1.00000
  O8 O 0.86114 0.41658 0.86114 1.00000
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