Ho3Ir2
Alexandria ALEXAlex-ID: agm003285083 · Space group: I4/mcm (#140)
Basic Information
Formula
Ho3Ir2
Alex-ID
agm003285083
Elements
2
Sites
70
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
1,572.77
ų
Cell a
11.1932
Å
Cell b
11.1932
Å
Cell c
14.8401
Å
α angle
112.16
°
β angle
112.16
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ho3Ir2
Ho
42.00 · 60.0%
Ir
28.00 · 40.0%
Energy & Stability
Energy above hull
0.0115
eV/atom
Formation energy
-0.8241
eV/atom
Corrected total energy
-498.0920
eV
Raw total energy
-498.0920
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
33.8760
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3_240_spg140
Decomposition
Ho5Ir3 Ho4Ir3
Computed at
2022-05-14 11:30:20.435469
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: agm003285083).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003285083
data_agm003285083
_cell_length_a 11.19317
_cell_length_b 11.19317
_cell_length_c 14.84015
_cell_angle_alpha 112.15569
_cell_angle_beta 112.15569
_cell_angle_gamma 90.00000
_cell_volume 1572.77257
_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 0.36708 0.49766 0.14372 1.00000
Ho2 Ho 0.77663 0.64605 0.14372 1.00000
Ho3 Ho 0.86708 0.14605 0.14372 1.00000
Ho4 Ho 0.27663 0.99766 0.14372 1.00000
Ho5 Ho 0.64605 0.36708 0.14372 1.00000
Ho6 Ho 0.49766 0.77663 0.14372 1.00000
Ho7 Ho 0.99766 0.86708 0.14372 1.00000
Ho8 Ho 0.14605 0.27663 0.14372 1.00000
Ho9 Ho 0.63292 0.50234 0.85628 1.00000
Ho10 Ho 0.22337 0.35395 0.85628 1.00000
Ho11 Ho 0.13292 0.85395 0.85628 1.00000
Ho12 Ho 0.72337 0.00234 0.85628 1.00000
Ho13 Ho 0.35395 0.63292 0.85628 1.00000
Ho14 Ho 0.50234 0.22337 0.85628 1.00000
Ho15 Ho 0.00234 0.13292 0.85628 1.00000
Ho16 Ho 0.85395 0.72337 0.85628 1.00000
Ho17 Ho 0.61476 0.48319 0.38802 1.00000
Ho18 Ho 0.77327 0.90483 0.38802 1.00000
Ho19 Ho 0.11476 0.40483 0.38802 1.00000
Ho20 Ho 0.27327 0.98319 0.38802 1.00000
Ho21 Ho 0.90483 0.61476 0.38802 1.00000
Ho22 Ho 0.48319 0.77327 0.38802 1.00000
Ho23 Ho 0.98319 0.11476 0.38802 1.00000
Ho24 Ho 0.40483 0.27327 0.38802 1.00000
Ho25 Ho 0.38524 0.51681 0.61198 1.00000
Ho26 Ho 0.22673 0.09517 0.61198 1.00000
Ho27 Ho 0.88524 0.59517 0.61198 1.00000
Ho28 Ho 0.72673 0.01681 0.61198 1.00000
Ho29 Ho 0.09517 0.38524 0.61198 1.00000
Ho30 Ho 0.51681 0.22673 0.61198 1.00000
Ho31 Ho 0.01681 0.88524 0.61198 1.00000
Ho32 Ho 0.59517 0.72673 0.61198 1.00000
Ho33 Ho 0.15019 0.65019 0.00000 1.00000
Ho34 Ho 0.84981 0.34981 0.00000 1.00000
Ho35 Ho 0.65019 0.84981 0.00000 1.00000
Ho36 Ho 0.34981 0.15019 0.00000 1.00000
Ho37 Ho 0.61331 0.11331 0.22662 1.00000
Ho38 Ho 0.11331 0.61331 0.22662 1.00000
Ho39 Ho 0.38669 0.88669 0.77338 1.00000
Ho40 Ho 0.88669 0.38669 0.77338 1.00000
Ho41 Ho 0.75000 0.25000 0.50000 1.00000
Ho42 Ho 0.25000 0.75000 0.50000 1.00000
Ir1 Ir 0.28614 0.78614 0.21257 1.00000
Ir2 Ir 0.92643 0.42643 0.21257 1.00000
Ir3 Ir 0.78614 0.92643 0.21257 1.00000
Ir4 Ir 0.42643 0.28614 0.21257 1.00000
Ir5 Ir 0.71386 0.21386 0.78743 1.00000
Ir6 Ir 0.07357 0.57357 0.78743 1.00000
Ir7 Ir 0.21386 0.07357 0.78743 1.00000
Ir8 Ir 0.57357 0.71386 0.78743 1.00000
Ir9 Ir 0.53453 0.03453 0.37693 1.00000
Ir10 Ir 0.84241 0.34241 0.37693 1.00000
Ir11 Ir 0.03453 0.84241 0.37693 1.00000
Ir12 Ir 0.34241 0.53453 0.37693 1.00000
Ir13 Ir 0.46547 0.96547 0.62307 1.00000
Ir14 Ir 0.15759 0.65759 0.62307 1.00000
Ir15 Ir 0.96547 0.15759 0.62307 1.00000
Ir16 Ir 0.65759 0.46547 0.62307 1.00000
Ir17 Ir 0.40283 0.90283 0.00000 1.00000
Ir18 Ir 0.59717 0.09717 0.00000 1.00000
Ir19 Ir 0.90283 0.59717 0.00000 1.00000
Ir20 Ir 0.09717 0.40283 0.00000 1.00000
Ir21 Ir 0.63330 0.63330 0.26660 1.00000
Ir22 Ir 0.13330 0.13330 0.26660 1.00000
Ir23 Ir 0.36670 0.36670 0.73340 1.00000
Ir24 Ir 0.86670 0.86670 0.73340 1.00000
Ir25 Ir 0.50000 0.50000 0.00000 1.00000
Ir26 Ir 0.00000 0.00000 0.00000 1.00000
Ir27 Ir 0.75000 0.75000 0.50000 1.00000
Ir28 Ir 0.25000 0.25000 0.50000 1.00000
