La23Mg4Ir7
Alexandria ALEXAlex-ID: agm005228701 · Space group: P6_3mc (#186)
Basic Information
Formula
La23Mg4Ir7
Alex-ID
agm005228701
Elements
3
Sites
68
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
2,095.33
ų
Cell a
10.2358
Å
Cell b
10.2358
Å
Cell c
23.0929
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
La23Mg4Ir7
La
46.00 · 67.6%
Mg
8.00 · 11.8%
Ir
14.00 · 20.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.4558
eV/atom
Corrected total energy
-394.4646
eV
Raw total energy
-394.4646
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
67.7925
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A4B7C23_0_spg186
Decomposition
La23Mg4Ir7
Computed at
2023-03-27 10:29:54.835318
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: agm005228701).
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 agm005228701
data_agm005228701
_cell_length_a 10.23579
_cell_length_b 10.23579
_cell_length_c 23.09293
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 2095.32890
_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
La1 La 0.20720 0.41439 0.71869 1.00000
La2 La 0.20720 0.79280 0.71869 1.00000
La3 La 0.79280 0.58561 0.21869 1.00000
La4 La 0.58561 0.79280 0.71869 1.00000
La5 La 0.79280 0.20720 0.21869 1.00000
La6 La 0.41439 0.20720 0.21869 1.00000
La7 La 0.79237 0.58473 0.94836 1.00000
La8 La 0.79237 0.20763 0.94836 1.00000
La9 La 0.20763 0.41527 0.44836 1.00000
La10 La 0.41527 0.20763 0.94836 1.00000
La11 La 0.20763 0.79237 0.44836 1.00000
La12 La 0.58473 0.79237 0.44836 1.00000
La13 La 0.20739 0.41479 0.99036 1.00000
La14 La 0.20739 0.79261 0.99036 1.00000
La15 La 0.79261 0.58521 0.49036 1.00000
La16 La 0.58521 0.79261 0.99036 1.00000
La17 La 0.79261 0.20739 0.49036 1.00000
La18 La 0.41479 0.20739 0.49036 1.00000
La19 La 0.87226 0.74452 0.63388 1.00000
La20 La 0.87226 0.12774 0.63388 1.00000
La21 La 0.12774 0.25548 0.13388 1.00000
La22 La 0.25548 0.12774 0.63388 1.00000
La23 La 0.12774 0.87226 0.13388 1.00000
La24 La 0.74452 0.87226 0.13388 1.00000
La25 La 0.46042 0.92083 0.85519 1.00000
La26 La 0.46042 0.53958 0.85519 1.00000
La27 La 0.53958 0.07917 0.35519 1.00000
La28 La 0.07917 0.53958 0.85519 1.00000
La29 La 0.53958 0.46042 0.35519 1.00000
La30 La 0.92083 0.46042 0.35519 1.00000
La31 La 0.00000 0.00000 0.99970 1.00000
La32 La 0.00000 0.00000 0.49970 1.00000
La33 La 0.46039 0.92078 0.58635 1.00000
La34 La 0.46039 0.53961 0.58635 1.00000
La35 La 0.53961 0.07922 0.08635 1.00000
La36 La 0.07922 0.53961 0.58635 1.00000
La37 La 0.53961 0.46039 0.08635 1.00000
La38 La 0.92078 0.46039 0.08635 1.00000
La39 La 0.79416 0.58831 0.78186 1.00000
La40 La 0.79416 0.20584 0.78186 1.00000
La41 La 0.20584 0.41169 0.28186 1.00000
La42 La 0.41169 0.20584 0.78186 1.00000
La43 La 0.20584 0.79416 0.28186 1.00000
La44 La 0.58831 0.79416 0.28186 1.00000
La45 La 0.66667 0.33333 0.64701 1.00000
La46 La 0.33333 0.66667 0.14701 1.00000
Mg1 Mg 0.00000 0.00000 0.74995 1.00000
Mg2 Mg 0.00000 0.00000 0.24995 1.00000
Mg3 Mg 0.10481 0.20962 0.86238 1.00000
Mg4 Mg 0.10481 0.89519 0.86238 1.00000
Mg5 Mg 0.89519 0.79038 0.36238 1.00000
Mg6 Mg 0.79038 0.89519 0.86238 1.00000
Mg7 Mg 0.89519 0.10481 0.36238 1.00000
Mg8 Mg 0.20962 0.10481 0.36238 1.00000
Ir1 Ir 0.51967 0.03933 0.71165 1.00000
Ir2 Ir 0.51967 0.48033 0.71165 1.00000
Ir3 Ir 0.48033 0.96067 0.21165 1.00000
Ir4 Ir 0.96067 0.48033 0.71165 1.00000
Ir5 Ir 0.48033 0.51967 0.21165 1.00000
Ir6 Ir 0.03933 0.51967 0.21165 1.00000
Ir7 Ir 0.66667 0.33333 0.86563 1.00000
Ir8 Ir 0.33333 0.66667 0.36563 1.00000
Ir9 Ir 0.14408 0.28815 0.56275 1.00000
Ir10 Ir 0.14408 0.85592 0.56275 1.00000
Ir11 Ir 0.85592 0.71185 0.06275 1.00000
Ir12 Ir 0.71185 0.85592 0.56275 1.00000
Ir13 Ir 0.85592 0.14408 0.06275 1.00000
Ir14 Ir 0.28815 0.14408 0.06275 1.00000
