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TbPm5Dy4

Alexandria ALEX

Alex-ID: agm003652257 · 空间群: C2/m (#12)

基础信息

化学式
TbPm5Dy4
Alex-ID
agm003652257
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
339.95
ų
晶胞参数 a
3.5907
Å
晶胞参数 b
10.4661
Å
晶胞参数 c
9.2740
Å
α 角
83.95
°
β 角
101.16
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TbPm5Dy4
Tb
1.00 · 10.0%
Pm
5.00 · 50.0%
Dy
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.1574
eV/atom
形成能
0.1505
eV/atom
校正后总能量
-45.2958
eV
原始总能量
-45.2958
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0146
eV
费米能级态密度
15.0823
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_162_spg12

分解产物

Pm3Dy5 Tb2Pm3Dy Pm

计算时间

2022-04-07 19:33:53.629466

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: agm003652257).

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 agm003652257
data_agm003652257
_cell_length_a     3.59068
_cell_length_b     10.46610
_cell_length_c     9.27399
_cell_angle_alpha  83.95187
_cell_angle_beta   101.16231
_cell_angle_gamma  90.00000
_cell_volume       339.95015
_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 0.50000 0.00000 0.00000 1.00000
  Pm1 Pm 0.81093 0.59617 0.62187 1.00000
  Pm2 Pm 0.85779 0.23096 0.71557 1.00000
  Pm3 Pm 0.14221 0.76904 0.28443 1.00000
  Pm4 Pm 0.50000 0.50000 0.00000 1.00000
  Pm5 Pm 0.18907 0.40383 0.37813 1.00000
  Dy1 Dy 0.31726 0.91219 0.63453 1.00000
  Dy2 Dy 0.95462 0.76187 0.90925 1.00000
  Dy3 Dy 0.68274 0.08781 0.36547 1.00000
  Dy4 Dy 0.04538 0.23813 0.09075 1.00000
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