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Tm(CoO2)2

Alexandria ALEX

Alex-ID: agm096531344 · 空间群: Cm (#8)

基础信息

化学式
Tm(CoO2)2
Alex-ID
agm096531344
元素数
3
位点数
7
空间群
Cm (#8)
晶系
monoclinic
体积
95.70
ų
晶胞参数 a
3.4778
Å
晶胞参数 b
5.2895
Å
晶胞参数 c
5.6373
Å
α 角
76.63
°
β 角
107.94
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
Tm(CoO2)2
Tm
1.00 · 14.3%
Co
2.00 · 28.6%
O
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0850
eV/atom
形成能
-2.2611
eV/atom
校正后总能量
-54.3793
eV
原始总能量
-47.8222
eV

电子结构

间接带隙
0.6459
eV
直接带隙
0.8154
eV
费米能级态密度
-0.0703
总磁矩
7.0183
μB

其他信息

原型 ID

AB2C4_44_spg2

分解产物

CoO Tm2O3 Co3O4

计算时间

2025-04-11 11:07:17

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: agm096531344).

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 agm096531344
data_agm096531344
_cell_length_a     3.47785
_cell_length_b     5.28948
_cell_length_c     5.63732
_cell_angle_alpha  76.62890
_cell_angle_beta   107.93873
_cell_angle_gamma  89.98384
_cell_volume       95.70145
_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 0.21727 0.49688 0.93456 1.00000
  Co1 Co 0.85731 0.98649 0.21447 1.00000
  Co2 Co 0.57840 0.00940 0.65681 1.00000
  O1 O 0.65113 0.28355 0.80214 1.00000
  O2 O 0.76118 0.72042 0.02261 1.00000
  O3 O 0.04971 0.84533 0.59939 1.00000
  O4 O 0.38500 0.15793 0.27001 1.00000
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