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Tb2Pm3Ho2

Alexandria ALEX

Alex-ID: agm009072997 · 空间群: C2/m (#12)

基础信息

化学式
Tb2Pm3Ho2
Alex-ID
agm009072997
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
228.55
ų
晶胞参数 a
6.2065
Å
晶胞参数 b
6.2065
Å
晶胞参数 c
8.0229
Å
α 角
97.41
°
β 角
97.41
°
γ 角
48.33
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Pm3Ho2
Tb
2.00 · 28.6%
Pm
3.00 · 42.9%
Ho
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0236
eV/atom
形成能
0.0179
eV/atom
校正后总能量
-32.5481
eV
原始总能量
-32.5481
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
9.6673
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_225_spg12

分解产物

TbPm3Ho4 Tb5Pm3 Pm

计算时间

2024-05-15 08:24:09.131042

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: agm009072997).

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 agm009072997
data_agm009072997
_cell_length_a     6.20650
_cell_length_b     6.20650
_cell_length_c     8.02290
_cell_angle_alpha  97.41477
_cell_angle_beta   97.41477
_cell_angle_gamma  48.33497
_cell_volume       228.55045
_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
  Tb1 Tb 0.85754 0.85754 0.07091 1.00000
  Tb2 Tb 0.14246 0.14246 0.92909 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Pm2 Pm 0.71377 0.71377 0.64426 1.00000
  Pm3 Pm 0.28623 0.28623 0.35574 1.00000
  Ho1 Ho 0.57200 0.57200 0.21072 1.00000
  Ho2 Ho 0.42800 0.42800 0.78928 1.00000
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