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PrMn3Al2

Alexandria ALEX

Alex-ID: agm034127875 · 空间群: Cmmm (#65)

基础信息

化学式
PrMn3Al2
Alex-ID
agm034127875
元素数
3
位点数
6
空间群
Cmmm (#65)
晶系
orthorhombic
体积
104.24
ų
晶胞参数 a
5.3489
Å
晶胞参数 b
5.3489
Å
晶胞参数 c
4.1218
Å
α 角
90.00
°
β 角
90.00
°
γ 角
117.88
°

组成

元素组成(原子分数)
组成信息
化学式
PrMn3Al2
Pr
1.00 · 16.7%
Mn
3.00 · 50.0%
Al
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1132
eV/atom
形成能
-0.1495
eV/atom
校正后总能量
-40.6806
eV
原始总能量
-40.6806
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0173
eV
费米能级态密度
4.3052
总磁矩
2.9263
μB

其他信息

原型 ID

AB2C3_517_spg6

分解产物

PrAl2 Mn24Al5 PrAl

计算时间

2024-09-13 13:55:55.357458

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: agm034127875).

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 agm034127875
data_agm034127875
_cell_length_a     5.34894
_cell_length_b     5.34894
_cell_length_c     4.12178
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.88493
_cell_volume       104.23601
_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
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.15257 0.84743 0.00000 1.00000
  Mn2 Mn 0.84743 0.15257 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
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