Ho5IrBr9
Alexandria ALEXAlex-ID: agm005266520 · Space group: I4_1/a (#88)
Basic Information
Formula
Ho5IrBr9
Alex-ID
agm005266520
Elements
3
Sites
120
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
3,858.86
ų
Cell a
12.9479
Å
Cell b
12.9479
Å
Cell c
24.7716
Å
α angle
105.15
°
β angle
105.15
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ho5IrBr9
Ho
40.00 · 33.3%
Ir
8.00 · 6.7%
Br
72.00 · 60.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.6686
eV/atom
Corrected total energy
-574.7087
eV
Raw total energy
-574.7087
eV
Electronic Structure
Indirect band gap
0.7715
eV
Direct band gap
0.7715
eV
DOS at Fermi level
-1.6473
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB5C9_12_spg88
Decomposition
Ho5IrBr9
Computed at
2023-04-28 08:13:03.366178
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: agm005266520).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005266520
data_agm005266520
_cell_length_a 12.94793
_cell_length_b 12.94793
_cell_length_c 24.77160
_cell_angle_alpha 105.14996
_cell_angle_beta 105.14996
_cell_angle_gamma 90.00000
_cell_volume 3858.86360
_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 0.10692 0.24563 0.31773 1.00000
Ho2 Ho 0.21082 0.57211 0.31773 1.00000
Ho3 Ho 0.74563 0.71082 0.81773 1.00000
Ho4 Ho 0.07211 0.60692 0.81773 1.00000
Ho5 Ho 0.89308 0.75437 0.68227 1.00000
Ho6 Ho 0.78918 0.42789 0.68227 1.00000
Ho7 Ho 0.25437 0.28918 0.18227 1.00000
Ho8 Ho 0.92789 0.39308 0.18227 1.00000
Ho9 Ho 0.83687 0.36017 0.31018 1.00000
Ho10 Ho 0.47331 0.45001 0.31018 1.00000
Ho11 Ho 0.86017 0.97331 0.81018 1.00000
Ho12 Ho 0.95001 0.33687 0.81018 1.00000
Ho13 Ho 0.16313 0.63983 0.68982 1.00000
Ho14 Ho 0.52669 0.54999 0.68982 1.00000
Ho15 Ho 0.13983 0.02669 0.18982 1.00000
Ho16 Ho 0.04999 0.66313 0.18982 1.00000
Ho17 Ho 0.91958 0.62762 0.30771 1.00000
Ho18 Ho 0.38812 0.18009 0.30771 1.00000
Ho19 Ho 0.12762 0.88812 0.80771 1.00000
Ho20 Ho 0.68009 0.41958 0.80771 1.00000
Ho21 Ho 0.08042 0.37238 0.69229 1.00000
Ho22 Ho 0.61188 0.81991 0.69229 1.00000
Ho23 Ho 0.87238 0.11188 0.19229 1.00000
Ho24 Ho 0.31991 0.58042 0.19229 1.00000
Ho25 Ho 0.86838 0.91608 0.43378 1.00000
Ho26 Ho 0.56540 0.01769 0.43378 1.00000
Ho27 Ho 0.41608 0.06540 0.93378 1.00000
Ho28 Ho 0.51769 0.36838 0.93378 1.00000
Ho29 Ho 0.13162 0.08392 0.56622 1.00000
Ho30 Ho 0.43460 0.98231 0.56622 1.00000
Ho31 Ho 0.58392 0.93460 0.06622 1.00000
Ho32 Ho 0.48231 0.63162 0.06622 1.00000
Ho33 Ho 0.06993 0.50550 0.42050 1.00000
Ho34 Ho 0.35057 0.41500 0.42050 1.00000
Ho35 Ho 0.00550 0.85057 0.92050 1.00000
Ho36 Ho 0.91500 0.56993 0.92050 1.00000
Ho37 Ho 0.93007 0.49450 0.57950 1.00000
Ho38 Ho 0.64943 0.58500 0.57950 1.00000
Ho39 Ho 0.99450 0.14943 0.07950 1.00000
Ho40 Ho 0.08500 0.43007 0.07950 1.00000
Ir1 Ir 0.02472 0.44190 0.30305 1.00000
Ir2 Ir 0.27833 0.36115 0.30305 1.00000
Ir3 Ir 0.94190 0.77833 0.80305 1.00000
Ir4 Ir 0.86115 0.52472 0.80305 1.00000
Ir5 Ir 0.97528 0.55810 0.69695 1.00000
Ir6 Ir 0.72167 0.63885 0.69695 1.00000
Ir7 Ir 0.05810 0.22167 0.19695 1.00000
Ir8 Ir 0.13885 0.47528 0.19695 1.00000
Br1 Br 0.97191 0.71527 0.43378 1.00000
Br2 Br 0.46187 0.21851 0.43378 1.00000
Br3 Br 0.21527 0.96187 0.93378 1.00000
Br4 Br 0.71851 0.47191 0.93378 1.00000
Br5 Br 0.02809 0.28473 0.56622 1.00000
Br6 Br 0.53813 0.78149 0.56622 1.00000
Br7 Br 0.78473 0.03813 0.06622 1.00000
Br8 Br 0.28149 0.52809 0.06622 1.00000
Br9 Br 0.81401 0.83596 0.31686 1.00000
Br10 Br 0.50285 0.98091 0.31686 1.00000
Br11 Br 0.33596 0.00285 0.81686 1.00000
Br12 Br 0.48091 0.31401 0.81686 1.00000
Br13 Br 0.18599 0.16404 0.68314 1.00000
Br14 Br 0.49715 0.01909 0.68314 1.00000
Br15 Br 0.66404 0.99715 0.18314 1.00000
Br16 Br 0.51909 0.68599 0.18314 1.00000
Br17 Br 0.17843 0.32550 0.45140 1.00000
Br18 Br 0.27297 0.62590 0.45140 1.00000
Br19 Br 0.82550 0.77297 0.95140 1.00000
Br20 Br 0.12590 0.67843 0.95140 1.00000
Br21 Br 0.82157 0.67450 0.54860 1.00000
Br22 Br 0.72703 0.37410 0.54860 1.00000
Br23 Br 0.17450 0.22703 0.04860 1.00000
Br24 Br 0.87410 0.32157 0.04860 1.00000
Br25 Br 0.89016 0.14530 0.31425 1.00000
Br26 Br 0.42409 0.66895 0.31425 1.00000
Br27 Br 0.64530 0.92409 0.81425 1.00000
Br28 Br 0.16895 0.39016 0.81425 1.00000
Br29 Br 0.10984 0.85470 0.68575 1.00000
Br30 Br 0.57591 0.33105 0.68575 1.00000
Br31 Br 0.35470 0.07591 0.18575 1.00000
Br32 Br 0.83105 0.60984 0.18575 1.00000
Br33 Br 0.71571 0.54356 0.31373 1.00000
Br34 Br 0.59802 0.27016 0.31373 1.00000
Br35 Br 0.04356 0.09802 0.81373 1.00000
Br36 Br 0.77016 0.21571 0.81373 1.00000
Br37 Br 0.28429 0.45644 0.68627 1.00000
Br38 Br 0.40198 0.72984 0.68627 1.00000
Br39 Br 0.95644 0.90198 0.18627 1.00000
Br40 Br 0.22984 0.78429 0.18627 1.00000
Br41 Br 0.88389 0.41528 0.43666 1.00000
Br42 Br 0.55277 0.52138 0.43666 1.00000
Br43 Br 0.91528 0.05277 0.93666 1.00000
Br44 Br 0.02138 0.38389 0.93666 1.00000
Br45 Br 0.11611 0.58472 0.56334 1.00000
Br46 Br 0.44723 0.47862 0.56334 1.00000
Br47 Br 0.08472 0.94723 0.06334 1.00000
Br48 Br 0.97862 0.61611 0.06334 1.00000
Br49 Br 0.21652 0.04024 0.31243 1.00000
Br50 Br 0.09592 0.77219 0.31243 1.00000
Br51 Br 0.54024 0.59592 0.81243 1.00000
Br52 Br 0.27219 0.71652 0.81243 1.00000
Br53 Br 0.78348 0.95976 0.68757 1.00000
Br54 Br 0.90408 0.22781 0.68757 1.00000
Br55 Br 0.45976 0.40408 0.18757 1.00000
Br56 Br 0.72781 0.28348 0.18757 1.00000
Br57 Br 0.76628 0.10641 0.43911 1.00000
Br58 Br 0.67282 0.83270 0.43911 1.00000
Br59 Br 0.60641 0.17282 0.93911 1.00000
Br60 Br 0.33270 0.26628 0.93911 1.00000
Br61 Br 0.23372 0.89359 0.56089 1.00000
Br62 Br 0.32718 0.16730 0.56089 1.00000
Br63 Br 0.39359 0.82718 0.06089 1.00000
Br64 Br 0.66730 0.73372 0.06089 1.00000
Br65 Br 0.05839 0.02961 0.44312 1.00000
Br66 Br 0.38473 0.91351 0.44312 1.00000
Br67 Br 0.52961 0.88473 0.94312 1.00000
Br68 Br 0.41351 0.55839 0.94312 1.00000
Br69 Br 0.94161 0.97039 0.55688 1.00000
Br70 Br 0.61527 0.08649 0.55688 1.00000
Br71 Br 0.47039 0.11527 0.05688 1.00000
Br72 Br 0.58649 0.44161 0.05688 1.00000
