Zr20Ir5I24
Alexandria ALEXAlex-ID: agm008604849 · Space group: P-1 (#2)
Basic Information
Formula
Zr20Ir5I24
Alex-ID
agm008604849
Elements
3
Sites
49
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,744.30
ų
Cell a
12.0750
Å
Cell b
12.9949
Å
Cell c
14.0153
Å
α angle
104.07
°
β angle
109.53
°
γ angle
111.93
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Zr20Ir5I24
Zr
20.00 · 40.8%
Ir
5.00 · 10.2%
I
24.00 · 49.0%
Energy & Stability
Energy above hull
0.0384
eV/atom
Formation energy
-0.8011
eV/atom
Corrected total energy
-291.7251
eV
Raw total energy
-291.7251
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.2073
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A5B20C24_0_spg2
Decomposition
Zr5Ir3 ZrI3 ZrI2
Computed at
2024-11-27 03:37:32.603313
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: agm008604849).
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 agm008604849
data_agm008604849
_cell_length_a 12.07496
_cell_length_b 12.99488
_cell_length_c 14.01532
_cell_angle_alpha 104.06709
_cell_angle_beta 109.52584
_cell_angle_gamma 111.92671
_cell_volume 1744.29503
_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
Zr1 Zr 0.48570 0.04341 0.70249 1.00000
Zr2 Zr 0.51430 0.95659 0.29751 1.00000
Zr3 Zr 0.72197 0.99295 0.62920 1.00000
Zr4 Zr 0.27803 0.00705 0.37080 1.00000
Zr5 Zr 0.81640 0.17095 0.90234 1.00000
Zr6 Zr 0.18360 0.82905 0.09766 1.00000
Zr7 Zr 0.49767 0.24162 0.59756 1.00000
Zr8 Zr 0.50233 0.75838 0.40244 1.00000
Zr9 Zr 0.71053 0.20854 0.51684 1.00000
Zr10 Zr 0.28947 0.79146 0.48316 1.00000
Zr11 Zr 0.80117 0.45064 0.72351 1.00000
Zr12 Zr 0.19883 0.54936 0.27649 1.00000
Zr13 Zr 0.98353 0.29511 0.76212 1.00000
Zr14 Zr 0.01647 0.70489 0.23788 1.00000
Zr15 Zr 0.64016 0.33183 0.85686 1.00000
Zr16 Zr 0.35984 0.66817 0.14314 1.00000
Zr17 Zr 0.11874 0.58795 0.90166 1.00000
Zr18 Zr 0.88126 0.41205 0.09834 1.00000
Zr19 Zr 0.86999 0.61156 0.96861 1.00000
Zr20 Zr 0.13001 0.38844 0.03139 1.00000
Ir1 Ir 0.50000 0.00000 0.50000 1.00000
Ir2 Ir 0.71888 0.19601 0.71092 1.00000
Ir3 Ir 0.28112 0.80399 0.28908 1.00000
Ir4 Ir 0.91026 0.39838 0.90555 1.00000
Ir5 Ir 0.08974 0.60162 0.09445 1.00000
I1 I 0.26528 0.82635 0.69529 1.00000
I2 I 0.73472 0.17365 0.30471 1.00000
I3 I 0.75873 0.77503 0.56010 1.00000
I4 I 0.24127 0.22497 0.43990 1.00000
I5 I 0.64141 0.90013 0.78562 1.00000
I6 I 0.35859 0.09987 0.21438 1.00000
I7 I 0.33834 0.17896 0.72465 1.00000
I8 I 0.66166 0.82104 0.27535 1.00000
I9 I 0.91767 0.10811 0.55036 1.00000
I10 I 0.08233 0.89189 0.44964 1.00000
I11 I 0.62481 0.38949 0.48652 1.00000
I12 I 0.37519 0.61051 0.51348 1.00000
I13 I 0.03498 0.12886 0.86916 1.00000
I14 I 0.96502 0.87114 0.13084 1.00000
I15 I 0.61226 0.16837 0.97957 1.00000
I16 I 0.38774 0.83163 0.02043 1.00000
I17 I 0.01080 0.26216 0.15508 1.00000
I18 I 0.98920 0.73784 0.84492 1.00000
I19 I 0.29608 0.47326 0.91791 1.00000
I20 I 0.70392 0.52674 0.08209 1.00000
I21 I 0.01281 0.46390 0.64853 1.00000
I22 I 0.98719 0.53610 0.35147 1.00000
I23 I 0.59772 0.51328 0.76730 1.00000
I24 I 0.40228 0.48672 0.23270 1.00000
