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Ho4FeI5

Alexandria ALEX

Alex-ID: agm006068435 · Space group: C2/m (#12)

Basic Information

Formula
Ho4FeI5
Alex-ID
agm006068435
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.50
ų
Cell a
4.0364
Å
Cell b
8.9717
Å
Cell c
9.8299
Å
α angle
102.69
°
β angle
101.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4FeI5
Ho
4.00 · 40.0%
Fe
1.00 · 10.0%
I
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-0.9386
eV/atom
Corrected total energy
-43.9131
eV
Raw total energy
-43.9131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1798
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB4C5_9_spg12

Decomposition

Ho20Fe5I24 Ho7FeI12 Ho2Fe2I

Computed at

2023-10-11 01:27:07

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: agm006068435).

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 agm006068435
data_agm006068435
_cell_length_a     4.03642
_cell_length_b     8.97167
_cell_length_c     9.82991
_cell_angle_alpha  102.69384
_cell_angle_beta   101.84784
_cell_angle_gamma  90.00000
_cell_volume       339.49632
_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 0.63265 0.06774 0.26530 1.00000
  Ho2 Ho 0.99947 0.20309 0.99894 1.00000
  Ho3 Ho 0.36735 0.93226 0.73470 1.00000
  Ho4 Ho 0.00053 0.79691 0.00106 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  I1 I 0.16666 0.33729 0.33332 1.00000
  I2 I 0.17317 0.83332 0.34634 1.00000
  I3 I 0.82683 0.16668 0.65366 1.00000
  I4 I 0.50000 0.50000 0.00000 1.00000
  I5 I 0.83334 0.66271 0.66668 1.00000
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