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Th7Mn2

Alexandria ALEX

Alex-ID: agm009852818 · 空间群: C2/m (#12)

基础信息

化学式
Th7Mn2
Alex-ID
agm009852818
元素数
2
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
248.77
ų
晶胞参数 a
3.7036
Å
晶胞参数 b
8.7404
Å
晶胞参数 c
8.8124
Å
α 角
116.21
°
β 角
102.15
°
γ 角
90.04
°

组成

元素组成(原子分数)
组成信息
化学式
Th7Mn2
Th
7.00 · 77.8%
Mn
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0981
eV/atom
形成能
0.0981
eV/atom
校正后总能量
-69.4124
eV
原始总能量
-69.4124
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
14.4363
总磁矩
0.0000
μB

其他信息

原型 ID

A2B7_131_spg2

分解产物

Mn Th

计算时间

2024-03-30 05:46:52

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: agm009852818).

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 agm009852818
data_agm009852818
_cell_length_a     3.70365
_cell_length_b     8.74043
_cell_length_c     8.81239
_cell_angle_alpha  116.21217
_cell_angle_beta   102.15043
_cell_angle_gamma  90.04283
_cell_volume       248.76840
_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 0.08550 0.69565 0.16967 1.00000
  Th2 Th 0.91450 0.30435 0.83033 1.00000
  Th3 Th 0.62432 0.37889 0.24786 1.00000
  Th4 Th 0.37568 0.62111 0.75214 1.00000
  Th5 Th 0.77501 0.85698 0.54842 1.00000
  Th6 Th 0.22499 0.14302 0.45158 1.00000
  Th7 Th 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.59549 0.93510 0.19078 1.00000
  Mn2 Mn 0.40451 0.06490 0.80922 1.00000
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