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Ho2Fe2Pb

Alexandria ALEX

Alex-ID: agm002371609 · Space group: Cmmm (#65)

Basic Information

Formula
Ho2Fe2Pb
Alex-ID
agm002371609
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
105.51
ų
Cell a
4.1350
Å
Cell b
3.7409
Å
Cell c
7.0739
Å
α angle
105.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Fe2Pb
Pb
1.00 · 20.0%
Ho
2.00 · 40.0%
Fe
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0996
eV/atom
Formation energy
-0.2098
eV/atom
Corrected total energy
-30.8399
eV
Raw total energy
-30.8399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
4.4162
Total magnetisation
-0.0034
μB

Additional Information

Prototype ID

AB2C2_4_spg65

Decomposition

Ho5Fe19 Ho5Pb3 Fe

Computed at

2019-04-21 06:12:04

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002371609).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002371609
data_agm002371609
_cell_length_a     4.13495
_cell_length_b     3.74086
_cell_length_c     7.07392
_cell_angle_alpha  105.36032
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       105.51267
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.64074 0.28151 1.00000
  Ho2 Ho 0.50000 0.35926 0.71849 1.00000
  Fe1 Fe 0.00000 0.21227 0.42462 1.00000
  Fe2 Fe 0.00000 0.78773 0.57538 1.00000
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