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Er3HfFe8

Alexandria ALEX

Alex-ID: agm005993539 · Space group: R3m (#160)

Basic Information

Formula
Er3HfFe8
Alex-ID
agm005993539
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
182.80
ų
Cell a
5.0570
Å
Cell b
5.0570
Å
Cell c
8.7549
Å
α angle
73.21
°
β angle
73.21
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3HfFe8
Er
3.00 · 25.0%
Hf
1.00 · 8.3%
Fe
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.1710
eV/atom
Corrected total energy
-93.3956
eV
Raw total energy
-93.3956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.6441
Total magnetisation
12.7767
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

HfFe2 ErFe2

Computed at

2023-09-08 00:59:58.481294

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: agm005993539).

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 agm005993539
data_agm005993539
_cell_length_a     5.05700
_cell_length_b     5.05700
_cell_length_c     8.75494
_cell_angle_alpha  73.21335
_cell_angle_beta   73.21336
_cell_angle_gamma  59.99999
_cell_volume       182.79683
_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
  Er1 Er 0.37489 0.37489 0.87532 1.00000
  Er2 Er 0.99962 0.99962 0.00114 1.00000
  Er3 Er 0.50008 0.50008 0.49976 1.00000
  Hf1 Hf 0.87514 0.87514 0.37459 1.00000
  Fe1 Fe 0.93425 0.43645 0.19285 1.00000
  Fe2 Fe 0.44215 0.93790 0.68204 1.00000
  Fe3 Fe 0.43645 0.43645 0.19285 1.00000
  Fe4 Fe 0.93790 0.93790 0.68205 1.00000
  Fe5 Fe 0.18776 0.18776 0.43673 1.00000
  Fe6 Fe 0.68741 0.68741 0.93779 1.00000
  Fe7 Fe 0.43645 0.93425 0.19285 1.00000
  Fe8 Fe 0.93790 0.44215 0.68204 1.00000
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