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Ho4ZnFe

Alexandria ALEX

Alex-ID: agm005808044 · Space group: C2/c (#15)

Basic Information

Formula
Ho4ZnFe
Alex-ID
agm005808044
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
297.53
ų
Cell a
6.0468
Å
Cell b
7.3990
Å
Cell c
7.3990
Å
α angle
111.40
°
β angle
98.46
°
γ angle
98.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4ZnFe
Ho
8.00 · 66.7%
Zn
2.00 · 16.7%
Fe
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-0.1177
eV/atom
Corrected total energy
-57.5219
eV
Raw total energy
-57.5219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
12.4898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Ho3Fe Ho10Zn3Fe HoFe2

Computed at

2023-07-28 06:39:16.776021

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: agm005808044).

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 agm005808044
data_agm005808044
_cell_length_a     6.04679
_cell_length_b     7.39903
_cell_length_c     7.39903
_cell_angle_alpha  111.40429
_cell_angle_beta   98.45528
_cell_angle_gamma  98.45524
_cell_volume       297.52570
_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 0.90884 0.62959 0.79112 1.00000
  Ho2 Ho 0.03747 0.93780 0.27101 1.00000
  Ho3 Ho 0.59116 0.20888 0.37041 1.00000
  Ho4 Ho 0.46253 0.72899 0.06220 1.00000
  Ho5 Ho 0.53747 0.27101 0.93780 1.00000
  Ho6 Ho 0.40884 0.79112 0.62959 1.00000
  Ho7 Ho 0.96253 0.06220 0.72899 1.00000
  Ho8 Ho 0.09116 0.37041 0.20888 1.00000
  Zn1 Zn 0.75000 0.62846 0.37154 1.00000
  Zn2 Zn 0.25000 0.37154 0.62846 1.00000
  Fe1 Fe 0.25000 0.99765 0.00235 1.00000
  Fe2 Fe 0.75000 0.00235 0.99765 1.00000
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