LuGe2Ru
Alexandria ALEXAlex-ID: agm005269491 · Space group: Pbam (#55)
Basic Information
Formula
LuGe2Ru
Alex-ID
agm005269491
Elements
3
Sites
48
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
839.89
ų
Cell a
8.2972
Å
Cell b
9.5844
Å
Cell c
10.5615
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LuGe2Ru
Lu
12.00 · 25.0%
Ge
24.00 · 50.0%
Ru
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.6658
eV/atom
Corrected total energy
-308.3364
eV
Raw total energy
-308.3364
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
22.7278
Total magnetisation
-0.0002
μB
Additional Information
Prototype ID
ABC2_7463_spg55
Decomposition
LuGe2Ru
Computed at
2024-10-04 13:54:36
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: agm005269491).
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 agm005269491
data_agm005269491
_cell_length_a 8.29717
_cell_length_b 9.58441
_cell_length_c 10.56149
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 839.88610
_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
Lu1 Lu 0.24763 0.82216 0.44919 1.00000
Lu2 Lu 0.24763 0.17784 0.55081 1.00000
Lu3 Lu 0.75237 0.32216 0.05081 1.00000
Lu4 Lu 0.75237 0.67784 0.94919 1.00000
Lu5 Lu 0.75237 0.17784 0.55081 1.00000
Lu6 Lu 0.75237 0.82216 0.44919 1.00000
Lu7 Lu 0.24763 0.67784 0.94919 1.00000
Lu8 Lu 0.24763 0.32216 0.05081 1.00000
Lu9 Lu 0.00000 0.83586 0.17715 1.00000
Lu10 Lu 0.00000 0.16414 0.82285 1.00000
Lu11 Lu 0.00000 0.33586 0.32285 1.00000
Lu12 Lu 0.00000 0.66414 0.67715 1.00000
Ge1 Ge 0.34691 0.83901 0.17877 1.00000
Ge2 Ge 0.34691 0.16099 0.82123 1.00000
Ge3 Ge 0.65309 0.33901 0.32123 1.00000
Ge4 Ge 0.65309 0.66099 0.67877 1.00000
Ge5 Ge 0.65309 0.16099 0.82123 1.00000
Ge6 Ge 0.65309 0.83901 0.17877 1.00000
Ge7 Ge 0.34691 0.66099 0.67877 1.00000
Ge8 Ge 0.34691 0.33901 0.32123 1.00000
Ge9 Ge 0.50000 0.53905 0.11682 1.00000
Ge10 Ge 0.50000 0.46094 0.88318 1.00000
Ge11 Ge 0.50000 0.03905 0.38318 1.00000
Ge12 Ge 0.50000 0.96095 0.61682 1.00000
Ge13 Ge 0.00000 0.53702 0.11630 1.00000
Ge14 Ge 0.00000 0.46298 0.88370 1.00000
Ge15 Ge 0.00000 0.03702 0.38370 1.00000
Ge16 Ge 0.00000 0.96298 0.61630 1.00000
Ge17 Ge 0.50000 0.61984 0.39815 1.00000
Ge18 Ge 0.50000 0.38016 0.60185 1.00000
Ge19 Ge 0.50000 0.11984 0.10185 1.00000
Ge20 Ge 0.50000 0.88016 0.89815 1.00000
Ge21 Ge 0.00000 0.62994 0.39491 1.00000
Ge22 Ge 0.00000 0.37006 0.60509 1.00000
Ge23 Ge 0.00000 0.12994 0.10509 1.00000
Ge24 Ge 0.00000 0.87006 0.89491 1.00000
Ru1 Ru 0.25060 0.58406 0.23606 1.00000
Ru2 Ru 0.25060 0.41594 0.76394 1.00000
Ru3 Ru 0.74940 0.08406 0.26394 1.00000
Ru4 Ru 0.74940 0.91594 0.73606 1.00000
Ru5 Ru 0.74940 0.41594 0.76394 1.00000
Ru6 Ru 0.74940 0.58406 0.23606 1.00000
Ru7 Ru 0.25060 0.91594 0.73606 1.00000
Ru8 Ru 0.25060 0.08406 0.26394 1.00000
Ru9 Ru 0.24800 0.50000 0.50000 1.00000
Ru10 Ru 0.75200 0.00000 0.00000 1.00000
Ru11 Ru 0.75200 0.50000 0.50000 1.00000
Ru12 Ru 0.24800 0.00000 0.00000 1.00000
