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Ho3Fe8Cu3

Alexandria ALEX

Alex-ID: agm008309541 · Space group: Immm (#71)

Basic Information

Formula
Ho3Fe8Cu3
Alex-ID
agm008309541
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
214.50
ų
Cell a
7.7138
Å
Cell b
7.7138
Å
Cell c
7.7138
Å
α angle
149.73
°
β angle
109.11
°
γ angle
78.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Fe8Cu3
Ho
3.00 · 21.4%
Fe
8.00 · 57.1%
Cu
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1647
eV/atom
Formation energy
0.0440
eV/atom
Corrected total energy
-93.3014
eV
Raw total energy
-93.3014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
11.5771
Total magnetisation
15.5432
μB

Additional Information

Prototype ID

A3B3C8_34_spg71

Decomposition

Ho5Fe19 HoCu2 Fe

Computed at

2024-07-09 12:14:45.350583

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: agm008309541).

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 agm008309541
data_agm008309541
_cell_length_a     7.71375
_cell_length_b     7.71375
_cell_length_c     7.71375
_cell_angle_alpha  149.73334
_cell_angle_beta   109.11499
_cell_angle_gamma  78.97986
_cell_volume       214.49579
_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 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.80951 0.80951 0.00000 1.00000
  Ho3 Ho 0.19049 0.19049 0.00000 1.00000
  Fe1 Fe 0.35075 0.61735 0.73340 1.00000
  Fe2 Fe 0.64925 0.38265 0.26660 1.00000
  Fe3 Fe 0.88395 0.61735 0.26660 1.00000
  Fe4 Fe 0.11605 0.38265 0.73340 1.00000
  Fe5 Fe 0.47567 0.80791 0.66776 1.00000
  Fe6 Fe 0.52433 0.19209 0.33224 1.00000
  Fe7 Fe 0.14014 0.80791 0.33224 1.00000
  Fe8 Fe 0.85986 0.19209 0.66776 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.78818 0.00000 0.78818 1.00000
  Cu3 Cu 0.21182 0.00000 0.21182 1.00000
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