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CaYb3Mn4O12

Alexandria ALEX

Alex-ID: agm005251377 · 空间群: Pm (#6)

基础信息

化学式
CaYb3Mn4O12
Alex-ID
agm005251377
元素数
4
位点数
20
空间群
Pm (#6)
晶系
monoclinic
体积
224.39
ų
晶胞参数 a
7.5698
Å
晶胞参数 b
5.3543
Å
晶胞参数 c
5.5363
Å
α 角
89.78
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CaYb3Mn4O12
Ca
1.00 · 5.0%
Yb
3.00 · 15.0%
Mn
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0112
eV/atom
形成能
-2.6286
eV/atom
校正后总能量
-155.3289
eV
原始总能量
-140.1780
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
45.9227
总磁矩
13.0299
μB

其他信息

原型 ID

AB3C4D12_7_spg6

分解产物

Ca6MnO8 YbMnO3 Ca2Mn3O8

计算时间

2023-05-08 08:47:21.037743

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: agm005251377).

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 agm005251377
data_agm005251377
_cell_length_a     7.56979
_cell_length_b     5.35426
_cell_length_c     5.53631
_cell_angle_alpha  89.78461
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.38850
_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 0.50000 0.01133 0.44716 1.00000
  Yb1 Yb 0.50000 0.48673 0.94147 1.00000
  Yb2 Yb 0.00000 0.98623 0.55929 1.00000
  Yb3 Yb 0.00000 0.51293 0.05814 1.00000
  Mn1 Mn 0.25089 0.49889 0.49931 1.00000
  Mn2 Mn 0.74909 0.00078 0.00166 1.00000
  Mn3 Mn 0.74911 0.49889 0.49931 1.00000
  Mn4 Mn 0.25091 0.00078 0.00166 1.00000
  O1 O 0.70627 0.30341 0.19743 1.00000
  O2 O 0.29470 0.20275 0.70576 1.00000
  O3 O 0.20192 0.70292 0.79698 1.00000
  O4 O 0.80095 0.79712 0.29515 1.00000
  O5 O 0.79808 0.70292 0.79698 1.00000
  O6 O 0.19905 0.79712 0.29515 1.00000
  O7 O 0.29373 0.30341 0.19743 1.00000
  O8 O 0.70530 0.20275 0.70576 1.00000
  O9 O 0.50000 0.90596 0.02736 1.00000
  O10 O 0.50000 0.58615 0.52929 1.00000
  O11 O 0.00000 0.09247 0.97252 1.00000
  O12 O 0.00000 0.40645 0.47221 1.00000
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