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TbPmY5Ho2

Alexandria ALEX

Alex-ID: agm005154580 · 空间群: Cmc2_1 (#36)

基础信息

化学式
TbPmY5Ho2
Alex-ID
agm005154580
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
595.95
ų
晶胞参数 a
5.6317
Å
晶胞参数 b
10.4394
Å
晶胞参数 c
10.5269
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.65
°

组成

元素组成(原子分数)
组成信息
化学式
TbPmY5Ho2
Tb
2.00 · 11.1%
Pm
2.00 · 11.1%
Y
10.00 · 55.6%
Ho
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1626
eV/atom
形成能
0.1557
eV/atom
校正后总能量
-98.9087
eV
原始总能量
-98.9087
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0144
eV
费米能级态密度
30.6993
总磁矩
0.0007
μB

其他信息

原型 ID

ABC2D5_204_spg36

分解产物

Tb5YHo12 Tb(PmY3)2 TbPmHo4 Y5Ho

计算时间

2023-01-19 17:30:20.972961

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: agm005154580).

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 agm005154580
data_agm005154580
_cell_length_a     5.63170
_cell_length_b     10.43940
_cell_length_c     10.52693
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.64837
_cell_volume       595.95480
_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 0.58638 0.17276 0.95007 1.00000
  Tb2 Tb 0.41362 0.82724 0.45007 1.00000
  Pm1 Pm 0.80269 0.60539 0.51380 1.00000
  Pm2 Pm 0.19731 0.39461 0.01380 1.00000
  Y1 Y 0.38873 0.77746 0.02464 1.00000
  Y2 Y 0.72130 0.44259 0.81475 1.00000
  Y3 Y 0.47833 0.95667 0.73704 1.00000
  Y4 Y 0.30045 0.60091 0.70548 1.00000
  Y5 Y 0.98343 0.96687 0.52317 1.00000
  Y6 Y 0.61127 0.22254 0.52464 1.00000
  Y7 Y 0.27870 0.55741 0.31475 1.00000
  Y8 Y 0.52167 0.04333 0.23704 1.00000
  Y9 Y 0.69955 0.39909 0.20548 1.00000
  Y10 Y 0.01657 0.03313 0.02317 1.00000
  Ho1 Ho 0.88728 0.77455 0.81926 1.00000
  Ho2 Ho 0.11064 0.22127 0.73577 1.00000
  Ho3 Ho 0.11272 0.22545 0.31926 1.00000
  Ho4 Ho 0.88936 0.77873 0.23577 1.00000
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