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HoTm2Pd

Alexandria ALEX

Alex-ID: agm005692167 · 空间群: Pnma (#62)

基础信息

化学式
HoTm2Pd
Alex-ID
agm005692167
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
424.48
ų
晶胞参数 a
6.4132
Å
晶胞参数 b
6.9432
Å
晶胞参数 c
9.5328
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
HoTm2Pd
Ho
4.00 · 25.0%
Tm
8.00 · 50.0%
Pd
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0050
eV/atom
形成能
-0.4929
eV/atom
校正后总能量
-82.7441
eV
原始总能量
-82.7441
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0543
eV
费米能级态密度
18.9485
总磁矩
-0.0011
μB

其他信息

原型 ID

ABC2_6950_spg62

分解产物

Tm2Pd Ho

计算时间

2023-07-13 07:02:06.214674

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: agm005692167).

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 agm005692167
data_agm005692167
_cell_length_a     6.41324
_cell_length_b     6.94317
_cell_length_c     9.53276
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       424.47720
_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 0.62750 0.51994 0.25000 1.00000
  Ho2 Ho 0.87250 0.01994 0.25000 1.00000
  Ho3 Ho 0.37250 0.48006 0.75000 1.00000
  Ho4 Ho 0.12750 0.98006 0.75000 1.00000
  Tm1 Tm 0.17787 0.68111 0.05864 1.00000
  Tm2 Tm 0.32213 0.18111 0.44136 1.00000
  Tm3 Tm 0.82213 0.31889 0.55864 1.00000
  Tm4 Tm 0.67787 0.81889 0.94136 1.00000
  Tm5 Tm 0.82213 0.31889 0.94136 1.00000
  Tm6 Tm 0.67787 0.81889 0.55864 1.00000
  Tm7 Tm 0.17787 0.68111 0.44136 1.00000
  Tm8 Tm 0.32213 0.18111 0.05864 1.00000
  Pd1 Pd 0.05611 0.39167 0.25000 1.00000
  Pd2 Pd 0.44389 0.89167 0.25000 1.00000
  Pd3 Pd 0.94389 0.60833 0.75000 1.00000
  Pd4 Pd 0.55611 0.10833 0.75000 1.00000
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