Y3Ga15Ru4
Alexandria ALEXAlex-ID: agm006234155 · Space group: Pnma (#62)
Basic Information
Formula
Y3Ga15Ru4
Alex-ID
agm006234155
Elements
3
Sites
88
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,512.48
ų
Cell a
8.8007
Å
Cell b
9.6525
Å
Cell c
17.8046
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Y3Ga15Ru4
Y
12.00 · 13.6%
Ga
60.00 · 68.2%
Ru
16.00 · 18.2%
Energy & Stability
Energy above hull
0.0012
eV/atom
Formation energy
-0.5212
eV/atom
Corrected total energy
-453.5933
eV
Raw total energy
-453.5933
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
31.5499
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B4C15_3_spg62
Decomposition
Y2Ga10Ru3 Y4Ga12Ru Ga3Ru
Computed at
2024-11-09 11:14:28
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: agm006234155).
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 agm006234155
data_agm006234155
_cell_length_a 8.80069
_cell_length_b 9.65249
_cell_length_c 17.80462
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1512.47648
_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
Y1 Y 0.37468 0.25000 0.16816 1.00000
Y2 Y 0.62532 0.75000 0.83184 1.00000
Y3 Y 0.12532 0.75000 0.66816 1.00000
Y4 Y 0.87468 0.25000 0.33184 1.00000
Y5 Y 0.37586 0.25000 0.74846 1.00000
Y6 Y 0.62414 0.75000 0.25154 1.00000
Y7 Y 0.12414 0.75000 0.24846 1.00000
Y8 Y 0.87586 0.25000 0.75154 1.00000
Y9 Y 0.12533 0.25000 0.52482 1.00000
Y10 Y 0.87467 0.75000 0.47518 1.00000
Y11 Y 0.37467 0.75000 0.02482 1.00000
Y12 Y 0.62533 0.25000 0.97518 1.00000
Ga1 Ga 0.12728 0.06160 0.25318 1.00000
Ga2 Ga 0.87272 0.93840 0.74682 1.00000
Ga3 Ga 0.37272 0.93840 0.75318 1.00000
Ga4 Ga 0.87272 0.56160 0.74682 1.00000
Ga5 Ga 0.62728 0.06160 0.24682 1.00000
Ga6 Ga 0.12728 0.43840 0.25318 1.00000
Ga7 Ga 0.62728 0.43840 0.24682 1.00000
Ga8 Ga 0.37272 0.56160 0.75318 1.00000
Ga9 Ga 0.00520 0.25000 0.16914 1.00000
Ga10 Ga 0.99480 0.75000 0.83086 1.00000
Ga11 Ga 0.49480 0.75000 0.66914 1.00000
Ga12 Ga 0.50520 0.25000 0.33086 1.00000
Ga13 Ga 0.13342 0.25000 0.04235 1.00000
Ga14 Ga 0.86658 0.75000 0.95765 1.00000
Ga15 Ga 0.36658 0.75000 0.54235 1.00000
Ga16 Ga 0.63342 0.25000 0.45765 1.00000
Ga17 Ga 0.37400 0.57660 0.33207 1.00000
Ga18 Ga 0.62600 0.42340 0.66793 1.00000
Ga19 Ga 0.12600 0.42340 0.83207 1.00000
Ga20 Ga 0.62600 0.07660 0.66793 1.00000
Ga21 Ga 0.87400 0.57660 0.16793 1.00000
Ga22 Ga 0.37400 0.92340 0.33207 1.00000
Ga23 Ga 0.87400 0.92340 0.16793 1.00000
Ga24 Ga 0.12600 0.07660 0.83207 1.00000
Ga25 Ga 0.21926 0.25000 0.36033 1.00000
Ga26 Ga 0.78074 0.75000 0.63967 1.00000
Ga27 Ga 0.28074 0.75000 0.86033 1.00000
Ga28 Ga 0.71926 0.25000 0.13967 1.00000
Ga29 Ga 0.12491 0.08605 0.67177 1.00000
Ga30 Ga 0.87509 0.91395 0.32823 1.00000
Ga31 Ga 0.37509 0.91395 0.17177 1.00000
Ga32 Ga 0.87509 0.58605 0.32823 1.00000
Ga33 Ga 0.62491 0.08605 0.82823 1.00000
Ga34 Ga 0.12491 0.41395 0.67177 1.00000
Ga35 Ga 0.62491 0.41395 0.82823 1.00000
Ga36 Ga 0.37509 0.58605 0.17177 1.00000
Ga37 Ga 0.37770 0.06143 0.46546 1.00000
Ga38 Ga 0.62230 0.93857 0.53454 1.00000
Ga39 Ga 0.12230 0.93857 0.96546 1.00000
Ga40 Ga 0.62230 0.56143 0.53454 1.00000
Ga41 Ga 0.87770 0.06143 0.03454 1.00000
Ga42 Ga 0.37770 0.43857 0.46546 1.00000
Ga43 Ga 0.87770 0.43857 0.03454 1.00000
Ga44 Ga 0.12230 0.56143 0.96546 1.00000
Ga45 Ga 0.45055 0.25000 0.57699 1.00000
Ga46 Ga 0.54945 0.75000 0.42301 1.00000
Ga47 Ga 0.04945 0.75000 0.07699 1.00000
Ga48 Ga 0.95055 0.25000 0.92301 1.00000
Ga49 Ga 0.30359 0.25000 0.91831 1.00000
Ga50 Ga 0.69641 0.75000 0.08169 1.00000
Ga51 Ga 0.19641 0.75000 0.41831 1.00000
Ga52 Ga 0.80359 0.25000 0.58169 1.00000
Ga53 Ga 0.37301 0.06997 0.03295 1.00000
Ga54 Ga 0.62699 0.93003 0.96705 1.00000
Ga55 Ga 0.12699 0.93003 0.53295 1.00000
Ga56 Ga 0.62699 0.56997 0.96705 1.00000
Ga57 Ga 0.87301 0.06997 0.46705 1.00000
Ga58 Ga 0.37301 0.43003 0.03295 1.00000
Ga59 Ga 0.87301 0.43003 0.46705 1.00000
Ga60 Ga 0.12699 0.56997 0.53295 1.00000
Ru1 Ru 0.11663 0.00295 0.39072 1.00000
Ru2 Ru 0.88337 0.99705 0.60928 1.00000
Ru3 Ru 0.38337 0.99705 0.89072 1.00000
Ru4 Ru 0.88337 0.50295 0.60928 1.00000
Ru5 Ru 0.61663 0.00295 0.10928 1.00000
Ru6 Ru 0.11663 0.49705 0.39072 1.00000
Ru7 Ru 0.61663 0.49705 0.10928 1.00000
Ru8 Ru 0.38337 0.50295 0.89072 1.00000
Ru9 Ru 0.12921 0.00502 0.11356 1.00000
Ru10 Ru 0.87079 0.99498 0.88644 1.00000
Ru11 Ru 0.37079 0.99498 0.61356 1.00000
Ru12 Ru 0.87079 0.50502 0.88644 1.00000
Ru13 Ru 0.62921 0.00502 0.38644 1.00000
Ru14 Ru 0.12921 0.49498 0.11356 1.00000
Ru15 Ru 0.62921 0.49498 0.38644 1.00000
Ru16 Ru 0.37079 0.50502 0.61356 1.00000
