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Tm12Mn3O5

Alexandria ALEX

Alex-ID: agm001822012 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式
Tm12Mn3O5
Alex-ID
agm001822012
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
1,782.47
ų
晶胞参数 a
13.2296
Å
晶胞参数 b
13.2296
Å
晶胞参数 c
13.2296
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Tm12Mn3O5
Mn
12.00 · 15.0%
Tm
48.00 · 60.0%
O
20.00 · 25.0%

能量与稳定性

凸包上方能量
0.2518
eV/atom
形成能
-1.4576
eV/atom
校正后总能量
-540.4354
eV
原始总能量
-506.2194
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
49.5031
总磁矩
52.7156
μB

其他信息

原型 ID

A3B5C12_39_spg230

分解产物

Tm2Mn17 Tm2O3 Tm

计算时间

2022-05-12 05:19:02.655821

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: agm001822012).

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 agm001822012
data_agm001822012
_cell_length_a     13.22964
_cell_length_b     13.22964
_cell_length_c     13.22964
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1782.47069
_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
  Mn1 Mn 0.75000 0.37500 0.12500 1.00000
  Mn2 Mn 0.87500 0.75000 0.12500 1.00000
  Mn3 Mn 0.37500 0.75000 0.62500 1.00000
  Mn4 Mn 0.25000 0.12500 0.37500 1.00000
  Mn5 Mn 0.87500 0.12500 0.25000 1.00000
  Mn6 Mn 0.37500 0.62500 0.25000 1.00000
  Mn7 Mn 0.62500 0.37500 0.75000 1.00000
  Mn8 Mn 0.12500 0.87500 0.75000 1.00000
  Mn9 Mn 0.75000 0.87500 0.62500 1.00000
  Mn10 Mn 0.62500 0.25000 0.37500 1.00000
  Mn11 Mn 0.12500 0.25000 0.87500 1.00000
  Mn12 Mn 0.25000 0.62500 0.87500 1.00000
  Tm1 Tm 0.69704 0.10559 0.00844 1.00000
  Tm2 Tm 0.31140 0.50844 0.40285 1.00000
  Tm3 Tm 0.99156 0.39441 0.30296 1.00000
  Tm4 Tm 0.50844 0.19704 0.10559 1.00000
  Tm5 Tm 0.59145 0.69704 0.68860 1.00000
  Tm6 Tm 0.99156 0.59715 0.18860 1.00000
  Tm7 Tm 0.31140 0.80296 0.40855 1.00000
  Tm8 Tm 0.09715 0.90855 0.10559 1.00000
  Tm9 Tm 0.59715 0.99156 0.68860 1.00000
  Tm10 Tm 0.69704 0.59145 0.18860 1.00000
  Tm11 Tm 0.80296 0.49156 0.39441 1.00000
  Tm12 Tm 0.81140 0.90285 0.00844 1.00000
  Tm13 Tm 0.10559 0.69704 0.50844 1.00000
  Tm14 Tm 0.39441 0.40285 0.09145 1.00000
  Tm15 Tm 0.09145 0.90285 0.39441 1.00000
  Tm16 Tm 0.40855 0.10559 0.59715 1.00000
  Tm17 Tm 0.09145 0.18860 0.19704 1.00000
  Tm18 Tm 0.49156 0.68860 0.09715 1.00000
  Tm19 Tm 0.81140 0.90855 0.30296 1.00000
  Tm20 Tm 0.10559 0.40855 0.09715 1.00000
  Tm21 Tm 0.39441 0.99156 0.80296 1.00000
  Tm22 Tm 0.59715 0.60559 0.40855 1.00000
  Tm23 Tm 0.90285 0.81140 0.50844 1.00000
  Tm24 Tm 0.80296 0.31140 0.90855 1.00000
  Tm25 Tm 0.40285 0.39441 0.59145 1.00000
  Tm26 Tm 0.09715 0.18860 0.49156 1.00000
  Tm27 Tm 0.19704 0.68860 0.09145 1.00000
  Tm28 Tm 0.18860 0.09145 0.69704 1.00000
  Tm29 Tm 0.60559 0.00844 0.19704 1.00000
  Tm30 Tm 0.89441 0.59145 0.90285 1.00000
  Tm31 Tm 0.50844 0.31140 0.90285 1.00000
  Tm32 Tm 0.59145 0.89441 0.40285 1.00000
  Tm33 Tm 0.90855 0.81140 0.80296 1.00000
  Tm34 Tm 0.90855 0.09715 0.60559 1.00000
  Tm35 Tm 0.89441 0.30296 0.49156 1.00000
  Tm36 Tm 0.18860 0.09715 0.99156 1.00000
  Tm37 Tm 0.60559 0.59715 0.90855 1.00000
  Tm38 Tm 0.40285 0.00844 0.31140 1.00000
  Tm39 Tm 0.30296 0.40855 0.81140 1.00000
  Tm40 Tm 0.19704 0.50844 0.60559 1.00000
  Tm41 Tm 0.90285 0.09145 0.89441 1.00000
  Tm42 Tm 0.68860 0.19704 0.59145 1.00000
  Tm43 Tm 0.49156 0.80296 0.89441 1.00000
  Tm44 Tm 0.00844 0.40285 0.81140 1.00000
  Tm45 Tm 0.40855 0.30296 0.31140 1.00000
  Tm46 Tm 0.00844 0.60559 0.69704 1.00000
  Tm47 Tm 0.68860 0.49156 0.59715 1.00000
  Tm48 Tm 0.30296 0.89441 0.99156 1.00000
  O1 O 0.12500 0.37500 0.25000 1.00000
  O2 O 0.00000 0.50000 0.00000 1.00000
  O3 O 0.00000 0.00000 0.00000 1.00000
  O4 O 0.37500 0.25000 0.12500 1.00000
  O5 O 0.50000 0.00000 0.50000 1.00000
  O6 O 0.50000 0.50000 0.00000 1.00000
  O7 O 0.12500 0.75000 0.37500 1.00000
  O8 O 0.75000 0.12500 0.87500 1.00000
  O9 O 0.75000 0.62500 0.37500 1.00000
  O10 O 0.37500 0.12500 0.75000 1.00000
  O11 O 0.62500 0.87500 0.25000 1.00000
  O12 O 0.50000 0.50000 0.50000 1.00000
  O13 O 0.50000 0.00000 0.00000 1.00000
  O14 O 0.00000 0.00000 0.50000 1.00000
  O15 O 0.25000 0.37500 0.62500 1.00000
  O16 O 0.25000 0.87500 0.12500 1.00000
  O17 O 0.00000 0.50000 0.50000 1.00000
  O18 O 0.87500 0.25000 0.62500 1.00000
  O19 O 0.62500 0.75000 0.87500 1.00000
  O20 O 0.87500 0.62500 0.75000 1.00000
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