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Th(MnAl2)4

Alexandria ALEX

Alex-ID: agm003672425 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Th(MnAl2)4
Alex-ID
agm003672425
元素数
3
位点数
13
空间群
I4/mmm (#139)
晶系
tetragonal
体积
195.23
ų
晶胞参数 a
4.9658
Å
晶胞参数 b
6.7439
Å
晶胞参数 c
6.7439
Å
α 角
82.21
°
β 角
68.40
°
γ 角
68.40
°

组成

元素组成（原子分数）
组成信息
化学式
Th(MnAl2)4
Th
1.00 · 7.7%
Mn
4.00 · 30.8%
Al
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3115
eV/atom
校正后总能量
-78.1140
eV
原始总能量
-78.1140
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.2091
总磁矩
0.0004
μB

其他信息

原型 ID

AB4C8_2_spg139

分解产物

Th(MnAl2)4

计算时间

2022-04-20 20:34:10.947990

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: agm003672425).

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 agm003672425
data_agm003672425
_cell_length_a     4.96576
_cell_length_b     6.74388
_cell_length_c     6.74388
_cell_angle_alpha  82.20971
_cell_angle_beta   68.39733
_cell_angle_gamma  68.39733
_cell_volume       195.22981
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Mn4 Mn 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.00000 0.34591 0.65409 1.00000
  Al2 Al 1.00000 0.65409 0.34591 1.00000
  Al3 Al 0.34591 0.65409 0.65409 1.00000
  Al4 Al 0.65409 0.34591 0.34591 1.00000
  Al5 Al 0.50000 0.77816 0.22184 1.00000
  Al6 Al 0.50000 0.22184 0.77816 1.00000
  Al7 Al 0.27816 0.22184 0.22184 1.00000
  Al8 Al 0.72184 0.77816 0.77816 1.00000
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