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Y2Mg3Mn2

Alexandria ALEX

Alex-ID: agm009792889 · 空间群: Cmcm (#63)

基础信息

化学式
Y2Mg3Mn2
Alex-ID
agm009792889
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
323.09
ų
晶胞参数 a
11.0281
Å
晶胞参数 b
11.0281
Å
晶胞参数 c
6.5564
Å
α 角
90.00
°
β 角
90.00
°
γ 角
156.10
°

组成

元素组成(原子分数)
组成信息
化学式
Y2Mg3Mn2
Y
4.00 · 28.6%
Mg
6.00 · 42.9%
Mn
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.2360
eV/atom
形成能
0.1616
eV/atom
校正后总能量
-69.8354
eV
原始总能量
-69.8354
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0180
eV
费米能级态密度
13.0369
总磁矩
12.4904
μB

其他信息

原型 ID

A2B2C3_44_spg63

分解产物

YMg3 YMg Mn

计算时间

2024-07-10 10:18:32.228889

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: agm009792889).

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 agm009792889
data_agm009792889
_cell_length_a     11.02807
_cell_length_b     11.02807
_cell_length_c     6.55642
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.09729
_cell_volume       323.08672
_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 0.83417 0.16583 0.75000 1.00000
  Y2 Y 0.16583 0.83417 0.25000 1.00000
  Y3 Y 0.00641 0.99359 0.75000 1.00000
  Y4 Y 0.99359 0.00641 0.25000 1.00000
  Mg1 Mg 0.82814 0.17186 0.25000 1.00000
  Mg2 Mg 0.17186 0.82814 0.75000 1.00000
  Mg3 Mg 0.41563 0.58437 0.49874 1.00000
  Mg4 Mg 0.58437 0.41563 0.50126 1.00000
  Mg5 Mg 0.58437 0.41563 0.99874 1.00000
  Mg6 Mg 0.41563 0.58437 0.00126 1.00000
  Mn1 Mn 0.28087 0.71913 0.00763 1.00000
  Mn2 Mn 0.71913 0.28087 0.99237 1.00000
  Mn3 Mn 0.71913 0.28087 0.50763 1.00000
  Mn4 Mn 0.28087 0.71913 0.49237 1.00000
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