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Ho5(ErTm)3

Alexandria ALEX

Alex-ID: agm008396147 · 空间群: P1 (#1)

基础信息

化学式
Ho5(ErTm)3
Alex-ID
agm008396147
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
333.84
ų
晶胞参数 a
6.0621
Å
晶胞参数 b
7.8271
Å
晶胞参数 c
7.8313
Å
α 角
107.43
°
β 角
104.97
°
γ 角
97.39
°

组成

元素组成(原子分数)
组成信息
化学式
Ho5(ErTm)3
Ho
5.00 · 45.5%
Er
3.00 · 27.3%
Tm
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.0303
eV/atom
形成能
0.0240
eV/atom
校正后总能量
-49.7313
eV
原始总能量
-49.7313
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
15.1527
总磁矩
-0.0001
μB

其他信息

原型 ID

A3B3C5_96_spg1

分解产物

Er2Tm ErTm2 Ho7Er2

计算时间

2024-05-09 22:33:44.092364

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: agm008396147).

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 agm008396147
data_agm008396147
_cell_length_a     6.06206
_cell_length_b     7.82714
_cell_length_c     7.83128
_cell_angle_alpha  107.42503
_cell_angle_beta   104.96898
_cell_angle_gamma  97.39008
_cell_volume       333.83959
_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
  Ho1 Ho 0.54538 0.36380 0.63619 1.00000
  Ho2 Ho 0.45420 0.54575 0.27291 1.00000
  Ho3 Ho 0.36374 0.72682 0.90877 1.00000
  Ho4 Ho 0.18185 0.09058 0.18223 1.00000
  Ho5 Ho 0.63628 0.18223 0.00009 1.00000
  Er1 Er 0.09096 0.27256 0.81787 1.00000
  Er2 Er 0.81836 0.81830 0.72711 1.00000
  Er3 Er 0.72746 0.99987 0.36386 1.00000
  Tm1 Tm 0.90902 0.63654 0.09112 1.00000
  Tm2 Tm 0.27294 0.90861 0.54534 1.00000
  Tm3 Tm 0.99980 0.45495 0.45451 1.00000
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