Navigation

HEAS Data Platform · Materials Science Database

Ho4ErCo4

Alexandria ALEX

Alex-ID: agm003594829 · Space group: P4_2/n (#86)

Basic Information

Formula
Ho4ErCo4
Alex-ID
agm003594829
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
386.29
ų
Cell a
5.5460
Å
Cell b
8.3458
Å
Cell c
8.3458
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4ErCo4
Ho
8.00 · 44.4%
Er
2.00 · 11.1%
Co
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1427
eV/atom
Formation energy
-0.0714
eV/atom
Corrected total energy
-104.0286
eV
Raw total energy
-104.0286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
10.7163
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C4_177_spg86

Decomposition

Ho5Co2 HoErCo2 HoCo

Computed at

2022-04-04 16:55:49.491227

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: agm003594829).

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 agm003594829
data_agm003594829
_cell_length_a     5.54602
_cell_length_b     8.34579
_cell_length_c     8.34579
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       386.29240
_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 0.38104 0.31082 0.92442 1.00000
  Ho2 Ho 0.88104 0.57558 0.81082 1.00000
  Ho3 Ho 0.38104 0.68918 0.07558 1.00000
  Ho4 Ho 0.11896 0.18918 0.57558 1.00000
  Ho5 Ho 0.61896 0.92442 0.68918 1.00000
  Ho6 Ho 0.11896 0.81082 0.42442 1.00000
  Ho7 Ho 0.88104 0.42442 0.18918 1.00000
  Ho8 Ho 0.61896 0.07558 0.31082 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.63580 0.76168 0.36261 1.00000
  Co2 Co 0.63580 0.23832 0.63739 1.00000
  Co3 Co 0.13580 0.86261 0.73832 1.00000
  Co4 Co 0.86420 0.26168 0.86261 1.00000
  Co5 Co 0.86420 0.73832 0.13739 1.00000
  Co6 Co 0.36420 0.36261 0.23832 1.00000
  Co7 Co 0.36420 0.63739 0.76168 1.00000
  Co8 Co 0.13580 0.13739 0.26168 1.00000
Get direct link