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Ho3ErFe

Alexandria ALEX

Alex-ID: agm005751008 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Ho3ErFe
Alex-ID
agm005751008
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
534.40
ų
Cell a
3.6859
Å
Cell b
10.7267
Å
Cell c
13.5162
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3ErFe
Ho
12.00 · 60.0%
Er
4.00 · 20.0%
Fe
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
0.0345
eV/atom
Corrected total energy
-106.3535
eV
Raw total energy
-106.3535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
20.9298
Total magnetisation
0.3873
μB

Additional Information

Prototype ID

ABC3_5849_spg62

Decomposition

Ho7Er2 ErFe2 Ho

Computed at

2023-07-03 23:12:21.059640

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: agm005751008).

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 agm005751008
data_agm005751008
_cell_length_a     3.68593
_cell_length_b     10.72669
_cell_length_c     13.51621
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       534.40120
_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 0.25000 0.03369 0.40017 1.00000
  Ho2 Ho 0.75000 0.46631 0.90017 1.00000
  Ho3 Ho 0.75000 0.96631 0.59983 1.00000
  Ho4 Ho 0.25000 0.53369 0.09983 1.00000
  Ho5 Ho 0.25000 0.30026 0.25157 1.00000
  Ho6 Ho 0.75000 0.19974 0.75157 1.00000
  Ho7 Ho 0.75000 0.69974 0.74843 1.00000
  Ho8 Ho 0.25000 0.80026 0.24843 1.00000
  Ho9 Ho 0.25000 0.43896 0.67186 1.00000
  Ho10 Ho 0.75000 0.06104 0.17186 1.00000
  Ho11 Ho 0.75000 0.56104 0.32814 1.00000
  Ho12 Ho 0.25000 0.93896 0.82814 1.00000
  Er1 Er 0.25000 0.20729 0.99196 1.00000
  Er2 Er 0.75000 0.29271 0.49196 1.00000
  Er3 Er 0.75000 0.79271 0.00804 1.00000
  Er4 Er 0.25000 0.70729 0.50804 1.00000
  Fe1 Fe 0.25000 0.16972 0.59869 1.00000
  Fe2 Fe 0.75000 0.33028 0.09869 1.00000
  Fe3 Fe 0.75000 0.83028 0.40131 1.00000
  Fe4 Fe 0.25000 0.66972 0.90131 1.00000
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