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Tm2In(CuO2)3

Alexandria ALEX

Alex-ID: agm024366957 · 空间群: C2/m (#12)

基础信息

化学式
Tm2In(CuO2)3
Alex-ID
agm024366957
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
177.03
ų
晶胞参数 a
5.9550
Å
晶胞参数 b
5.9550
Å
晶胞参数 c
6.0992
Å
α 角
80.59
°
β 角
80.59
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tm2In(CuO2)3
Tm
2.00 · 16.7%
In
1.00 · 8.3%
Cu
3.00 · 25.0%
O
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0267
eV/atom
形成能
-2.3231
eV/atom
校正后总能量
-81.8191
eV
原始总能量
-77.6054
eV

电子结构

间接带隙
1.6341
eV
直接带隙
1.6359
eV
费米能级态密度
0.0000
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C3D6_207_spg12

分解产物

In2O3 Tm2O3 Cu CuO

计算时间

2024-11-08 12:52:52.493837

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: agm024366957).

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 agm024366957
data_agm024366957
_cell_length_a     5.95503
_cell_length_b     5.95503
_cell_length_c     6.09916
_cell_angle_alpha  80.59422
_cell_angle_beta   80.59422
_cell_angle_gamma  119.99586
_cell_volume       177.03400
_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 0.33329 0.66671 0.00000 1.00000
  Tm2 Tm 0.66671 0.33329 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.16431 0.83569 0.50000 1.00000
  Cu2 Cu 0.83569 0.16431 0.50000 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  O1 O 0.06053 0.73079 0.81885 1.00000
  O2 O 0.60928 0.60928 0.18115 1.00000
  O3 O 0.93947 0.26921 0.18115 1.00000
  O4 O 0.73079 0.06053 0.81885 1.00000
  O5 O 0.39072 0.39072 0.81885 1.00000
  O6 O 0.26921 0.93947 0.18115 1.00000
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