Er20Ir5I24
Alexandria ALEXAlex-ID: agm008607615 · Space group: P1 (#1)
Basic Information
Formula
Er20Ir5I24
Alex-ID
agm008607615
Elements
3
Sites
49
Space group
P1 (#1)
Crystal system
triclinic
Volume
2,100.58
ų
Cell a
12.3956
Å
Cell b
13.0127
Å
Cell c
15.1754
Å
α angle
99.38
°
β angle
109.16
°
γ angle
108.07
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Er20Ir5I24
Er
20.00 · 40.8%
Ir
5.00 · 10.2%
I
24.00 · 49.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.1754
eV/atom
Corrected total energy
-230.3573
eV
Raw total energy
-230.3573
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.9892
Total magnetisation
0.0006
μB
Additional Information
Prototype ID
A5B20C24_0_spg2
Decomposition
Er20Ir5I24
Computed at
2024-11-15 11:38:38.426921
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: agm008607615).
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 agm008607615
data_agm008607615
_cell_length_a 12.39564
_cell_length_b 13.01270
_cell_length_c 15.17544
_cell_angle_alpha 99.37617
_cell_angle_beta 109.15981
_cell_angle_gamma 108.06506
_cell_volume 2100.58331
_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 0.50548 0.03925 0.76351 1.00000
Er2 Er 0.49815 0.96795 0.26654 1.00000
Er3 Er 0.68213 0.00736 0.63099 1.00000
Er4 Er 0.27449 0.00553 0.33870 1.00000
Er5 Er 0.82172 0.17115 0.91495 1.00000
Er6 Er 0.17955 0.82729 0.09297 1.00000
Er7 Er 0.49382 0.17420 0.58177 1.00000
Er8 Er 0.52354 0.78473 0.40386 1.00000
Er9 Er 0.70887 0.18142 0.49116 1.00000
Er10 Er 0.30178 0.82358 0.47514 1.00000
Er11 Er 0.78411 0.43267 0.72586 1.00000
Er12 Er 0.21108 0.56164 0.27980 1.00000
Er13 Er 0.95681 0.27883 0.77049 1.00000
Er14 Er 0.03579 0.71766 0.23440 1.00000
Er15 Er 0.63983 0.33276 0.86746 1.00000
Er16 Er 0.35720 0.66951 0.13944 1.00000
Er17 Er 0.10498 0.57968 0.90411 1.00000
Er18 Er 0.89623 0.42204 0.10176 1.00000
Er19 Er 0.87530 0.61230 0.97032 1.00000
Er20 Er 0.12563 0.38912 0.03496 1.00000
Ir1 Ir 0.49686 0.99126 0.45324 1.00000
Ir2 Ir 0.70260 0.20867 0.74440 1.00000
Ir3 Ir 0.29109 0.78836 0.27453 1.00000
Ir4 Ir 0.90519 0.40681 0.91451 1.00000
Ir5 Ir 0.09665 0.59580 0.09383 1.00000
I1 I 0.27274 0.82345 0.67100 1.00000
I2 I 0.73176 0.17473 0.29820 1.00000
I3 I 0.74730 0.79588 0.57407 1.00000
I4 I 0.26764 0.22042 0.44847 1.00000
I5 I 0.66419 0.90242 0.81830 1.00000
I6 I 0.33162 0.09632 0.17376 1.00000
I7 I 0.34894 0.18120 0.73458 1.00000
I8 I 0.65011 0.81374 0.25746 1.00000
I9 I 0.92588 0.11490 0.58168 1.00000
I10 I 0.07292 0.89267 0.42009 1.00000
I11 I 0.62756 0.37983 0.50384 1.00000
I12 I 0.38066 0.61951 0.50010 1.00000
I13 I 0.05609 0.13628 0.89785 1.00000
I14 I 0.95070 0.87138 0.11223 1.00000
I15 I 0.61238 0.16354 0.99501 1.00000
I16 I 0.37415 0.82544 0.00400 1.00000
I17 I 0.01539 0.25217 0.15953 1.00000
I18 I 0.98995 0.75369 0.85160 1.00000
I19 I 0.30154 0.47255 0.93021 1.00000
I20 I 0.70312 0.53225 0.08040 1.00000
I21 I 0.01411 0.47124 0.67062 1.00000
I22 I 0.98503 0.52944 0.33794 1.00000
I23 I 0.61042 0.53301 0.78334 1.00000
I24 I 0.39691 0.47438 0.22701 1.00000
