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Ho4FeAg

Alexandria ALEX

Alex-ID: agm005806983 · Space group: C2/c (#15)

Basic Information

Formula
Ho4FeAg
Alex-ID
agm005806983
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
301.53
ų
Cell a
6.0528
Å
Cell b
7.4450
Å
Cell c
7.4450
Å
α angle
111.10
°
β angle
98.73
°
γ angle
98.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4FeAg
Ho
8.00 · 66.7%
Fe
2.00 · 16.7%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-0.1231
eV/atom
Corrected total energy
-60.7334
eV
Raw total energy
-60.7334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
12.5672
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Ho3Fe HoAg

Computed at

2023-07-28 05:46:33.033394

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: agm005806983).

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 agm005806983
data_agm005806983
_cell_length_a     6.05278
_cell_length_b     7.44497
_cell_length_c     7.44497
_cell_angle_alpha  111.09746
_cell_angle_beta   98.72799
_cell_angle_gamma  98.72797
_cell_volume       301.53248
_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 0.90594 0.63162 0.79192 1.00000
  Ho2 Ho 0.03867 0.93681 0.26874 1.00000
  Ho3 Ho 0.59406 0.20808 0.36838 1.00000
  Ho4 Ho 0.46133 0.73126 0.06319 1.00000
  Ho5 Ho 0.53867 0.26874 0.93681 1.00000
  Ho6 Ho 0.40594 0.79192 0.63162 1.00000
  Ho7 Ho 0.96133 0.06319 0.73126 1.00000
  Ho8 Ho 0.09406 0.36838 0.20808 1.00000
  Fe1 Fe 0.25000 0.99839 0.00161 1.00000
  Fe2 Fe 0.75000 0.00161 0.99839 1.00000
  Ag1 Ag 0.75000 0.62862 0.37138 1.00000
  Ag2 Ag 0.25000 0.37138 0.62862 1.00000
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