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Ca2YMnO5

Alexandria ALEX

Alex-ID: agm005525876 · 空间群: Ima2 (#46)

基础信息

化学式
Ca2YMnO5
Alex-ID
agm005525876
元素数
4
位点数
18
空间群
Ima2 (#46)
晶系
orthorhombic
体积
249.79
ų
晶胞参数 a
9.1468
Å
晶胞参数 b
9.1468
Å
晶胞参数 c
9.1468
Å
α 角
145.57
°
β 角
144.54
°
γ 角
50.26
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2YMnO5
Y
2.00 · 11.1%
Ca
4.00 · 22.2%
Mn
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1254
eV/atom
形成能
-3.0318
eV/atom
校正后总能量
-143.4274
eV
原始总能量
-133.0428
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1408
eV
费米能级态密度
1.9146
总磁矩
8.0000
μB

其他信息

原型 ID

ABC2D5_47_spg8

分解产物

YMnO3 CaO

计算时间

2023-08-11 15:24:09

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: agm005525876).

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 agm005525876
data_agm005525876
_cell_length_a     9.14683
_cell_length_b     9.14683
_cell_length_c     9.14683
_cell_angle_alpha  145.57277
_cell_angle_beta   144.53544
_cell_angle_gamma  50.25891
_cell_volume       249.78830
_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
  Y1 Y 0.21292 0.71072 0.42364 1.00000
  Y2 Y 0.78708 0.21072 0.49780 1.00000
  Ca1 Ca 0.87479 0.89007 0.96552 1.00000
  Ca2 Ca 0.57545 0.59072 0.96552 1.00000
  Ca3 Ca 0.12521 0.09072 0.01528 1.00000
  Ca4 Ca 0.42455 0.39007 0.01528 1.00000
  Mn1 Mn 0.00000 0.51127 0.51127 1.00000
  Mn2 Mn 0.50000 0.01127 0.51127 1.00000
  O1 O 0.17176 0.30179 0.97355 1.00000
  O2 O 0.82824 0.80179 0.13003 1.00000
  O3 O 0.79241 0.42425 0.47874 1.00000
  O4 O 0.20759 0.68633 0.63184 1.00000
  O5 O 0.44551 0.92425 0.63184 1.00000
  O6 O 0.55449 0.18633 0.47874 1.00000
  O7 O 0.76121 0.77609 0.50498 1.00000
  O8 O 0.23879 0.74377 0.01488 1.00000
  O9 O 0.22889 0.24377 0.50498 1.00000
  O10 O 0.77111 0.27609 0.01488 1.00000
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