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HoEr3InFe

Alexandria ALEX

Alex-ID: agm020764271 · Space group: Immm (#71)

Basic Information

Formula
HoEr3InFe
Alex-ID
agm020764271
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
307.21
ų
Cell a
8.8280
Å
Cell b
8.8280
Å
Cell c
8.8280
Å
α angle
142.64
°
β angle
131.89
°
γ angle
62.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr3InFe
Ho
2.00 · 16.7%
Er
6.00 · 50.0%
In
2.00 · 16.7%
Fe
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.2178
eV/atom
Corrected total energy
-61.6128
eV
Raw total energy
-61.6128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.0497
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD3_536_spg12

Decomposition

Er6InFe2 Ho8In3Fe Er8In3Fe

Computed at

2025-03-20 06:58:06

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: agm020764271).

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 agm020764271
data_agm020764271
_cell_length_a     8.82802
_cell_length_b     8.82802
_cell_length_c     8.82802
_cell_angle_alpha  142.64089
_cell_angle_beta   131.89332
_cell_angle_gamma  62.44540
_cell_volume       307.21333
_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 0.28509 0.00000 0.28509 1.00000
  Ho2 Ho 0.71491 0.00000 0.71491 1.00000
  Er1 Er 0.82698 0.82698 0.00000 1.00000
  Er2 Er 0.37409 0.62173 0.75236 1.00000
  Er3 Er 0.86936 0.62173 0.24764 1.00000
  Er4 Er 0.13064 0.37827 0.75236 1.00000
  Er5 Er 0.62591 0.37827 0.24764 1.00000
  Er6 Er 0.17302 0.17302 0.00000 1.00000
  In1 In 0.30431 0.80431 0.50000 1.00000
  In2 In 0.69569 0.19569 0.50000 1.00000
  Fe1 Fe 0.00000 0.69998 0.69998 1.00000
  Fe2 Fe 0.00000 0.30002 0.30002 1.00000
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