La19(RuI7)4
Alexandria ALEXAlex-ID: agm008542001 · Space group: R3m (#160)
Basic Information
Formula
La19(RuI7)4
Alex-ID
agm008542001
Elements
3
Sites
51
Space group
R3m (#160)
Crystal system
trigonal
Volume
2,136.89
ų
Cell a
12.8812
Å
Cell b
12.8812
Å
Cell c
12.8812
Å
α angle
89.32
°
β angle
89.32
°
γ angle
89.32
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
La19(RuI7)4
La
19.00 · 37.3%
Ru
4.00 · 7.8%
I
28.00 · 54.9%
Energy & Stability
Energy above hull
0.0153
eV/atom
Formation energy
-1.2604
eV/atom
Corrected total energy
-238.4078
eV
Raw total energy
-238.4078
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.8631
Total magnetisation
3.2503
μB
Additional Information
Prototype ID
A4B19C28_0_spg160
Decomposition
La6RuI10 LaI2 La3RuI3
Computed at
2024-08-25 00:06:29.094925
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: agm008542001).
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 agm008542001
data_agm008542001
_cell_length_a 12.88124
_cell_length_b 12.88124
_cell_length_c 12.88124
_cell_angle_alpha 89.31883
_cell_angle_beta 89.31883
_cell_angle_gamma 89.31883
_cell_volume 2136.88793
_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 0.33663 0.12097 0.12097 1.00000
La2 La 0.12097 0.33663 0.12097 1.00000
La3 La 0.12097 0.12097 0.33663 1.00000
La4 La 0.33836 0.87824 0.87824 1.00000
La5 La 0.12329 0.66344 0.88060 1.00000
La6 La 0.12329 0.88060 0.66344 1.00000
La7 La 0.66344 0.88060 0.12329 1.00000
La8 La 0.88060 0.66344 0.12329 1.00000
La9 La 0.87824 0.87824 0.33836 1.00000
La10 La 0.66344 0.12329 0.88060 1.00000
La11 La 0.87824 0.33836 0.87824 1.00000
La12 La 0.88060 0.12329 0.66344 1.00000
La13 La 0.89076 0.89076 0.89076 1.00000
La14 La 0.88738 0.11223 0.11223 1.00000
La15 La 0.11223 0.11223 0.88738 1.00000
La16 La 0.11223 0.88738 0.11223 1.00000
La17 La 0.39276 0.61193 0.61193 1.00000
La18 La 0.61193 0.61193 0.39276 1.00000
La19 La 0.61193 0.39276 0.61193 1.00000
Ru1 Ru 0.12288 0.12288 0.12288 1.00000
Ru2 Ru 0.12559 0.87744 0.87744 1.00000
Ru3 Ru 0.87744 0.87744 0.12559 1.00000
Ru4 Ru 0.87744 0.12559 0.87744 1.00000
I1 I 0.61354 0.13248 0.13248 1.00000
I2 I 0.13248 0.61354 0.13248 1.00000
I3 I 0.13248 0.13248 0.61354 1.00000
I4 I 0.61797 0.87115 0.87115 1.00000
I5 I 0.12807 0.38679 0.86583 1.00000
I6 I 0.12807 0.86583 0.38679 1.00000
I7 I 0.38679 0.86583 0.12807 1.00000
I8 I 0.86583 0.38679 0.12807 1.00000
I9 I 0.87115 0.87115 0.61797 1.00000
I10 I 0.38679 0.12807 0.86583 1.00000
I11 I 0.87115 0.61797 0.87115 1.00000
I12 I 0.86583 0.12807 0.38679 1.00000
I13 I 0.63933 0.63933 0.63933 1.00000
I14 I 0.62955 0.36901 0.36901 1.00000
I15 I 0.36901 0.36901 0.62955 1.00000
I16 I 0.36901 0.62955 0.36901 1.00000
I17 I 0.10858 0.36529 0.36529 1.00000
I18 I 0.36529 0.10858 0.36529 1.00000
I19 I 0.36529 0.36529 0.10858 1.00000
I20 I 0.13167 0.62884 0.62884 1.00000
I21 I 0.37618 0.87255 0.62688 1.00000
I22 I 0.37618 0.62688 0.87255 1.00000
I23 I 0.87255 0.62688 0.37618 1.00000
I24 I 0.62688 0.87255 0.37618 1.00000
I25 I 0.62884 0.62884 0.13167 1.00000
I26 I 0.87255 0.37618 0.62688 1.00000
I27 I 0.62884 0.13167 0.62884 1.00000
I28 I 0.62688 0.37618 0.87255 1.00000
