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La2Tm5Mn2

Alexandria ALEX

Alex-ID: agm009658564 · 空间群: C2/m (#12)

基础信息

化学式
La2Tm5Mn2
Alex-ID
agm009658564
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
249.34
ų
晶胞参数 a
8.5311
Å
晶胞参数 b
8.5311
Å
晶胞参数 c
9.3916
Å
α 角
64.40
°
β 角
64.40
°
γ 角
23.99
°

组成

元素组成(原子分数)
组成信息
化学式
La2Tm5Mn2
La
2.00 · 22.2%
Tm
5.00 · 55.6%
Mn
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1415
eV/atom
形成能
0.1332
eV/atom
校正后总能量
-49.3526
eV
原始总能量
-49.3526
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0047
eV
费米能级态密度
10.4040
总磁矩
6.1113
μB

其他信息

原型 ID

A2B2C5_437_spg12

分解产物

Tm2Mn17 LaTm2 Tm

计算时间

2024-03-17 11:51:01.172441

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: agm009658564).

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 agm009658564
data_agm009658564
_cell_length_a     8.53107
_cell_length_b     8.53107
_cell_length_c     9.39158
_cell_angle_alpha  64.39668
_cell_angle_beta   64.39668
_cell_angle_gamma  23.99320
_cell_volume       249.34104
_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
  La1 La 0.43792 0.43792 0.35690 1.00000
  La2 La 0.56208 0.56208 0.64310 1.00000
  Tm1 Tm 0.34454 0.34454 0.93554 1.00000
  Tm2 Tm 0.65546 0.65546 0.06446 1.00000
  Tm3 Tm 0.24181 0.24181 0.69542 1.00000
  Tm4 Tm 0.75819 0.75819 0.30458 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.09168 0.09168 0.35752 1.00000
  Mn2 Mn 0.90832 0.90832 0.64248 1.00000
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