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Th3(Mn2Al)2

Alexandria ALEX

Alex-ID: agm002251024 · 空间群: C2/m (#12)

基础信息

化学式
Th3(Mn2Al)2
Alex-ID
agm002251024
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
176.79
ų
晶胞参数 a
4.1241
Å
晶胞参数 b
5.7103
Å
晶胞参数 c
8.0868
Å
α 角
95.14
°
β 角
90.00
°
γ 角
111.15
°

组成

元素组成(原子分数)
组成信息
化学式
Th3(Mn2Al)2
Mn
4.00 · 44.4%
Al
2.00 · 22.2%
Th
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.0958
eV/atom
形成能
-0.0747
eV/atom
校正后总能量
-67.1089
eV
原始总能量
-67.1089
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
10.2775
总磁矩
2.4592
μB

其他信息

原型 ID

A2B3C4_32_spg12

分解产物

Mn24Al5 Th2Al Th

计算时间

2019-01-05 19:42:05

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: agm002251024).

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 agm002251024
data_agm002251024
_cell_length_a     4.12407
_cell_length_b     5.71028
_cell_length_c     8.08684
_cell_angle_alpha  95.14127
_cell_angle_beta   90.00166
_cell_angle_gamma  111.15449
_cell_volume       176.78622
_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 0.24682 0.49384 0.93281 1.00000
  Mn2 Mn 0.93180 0.86351 0.38414 1.00000
  Mn3 Mn 0.06820 0.13649 0.61586 1.00000
  Mn4 Mn 0.75318 0.50616 0.06719 1.00000
  Al1 Al 0.65615 0.31236 0.77208 1.00000
  Al2 Al 0.34385 0.68764 0.22792 1.00000
  Th1 Th 0.63532 0.27092 0.36949 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Th3 Th 0.36468 0.72908 0.63051 1.00000
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