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Er2Ga5Ru3

Alexandria ALEX

Alex-ID: agm012147338 · Space group: Ibam (#72)

Basic Information

Formula
Er2Ga5Ru3
Alex-ID
agm012147338
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
357.45
ų
Cell a
8.5959
Å
Cell b
8.5959
Å
Cell c
9.6416
Å
α angle
55.91
°
β angle
124.09
°
γ angle
141.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Ga5Ru3
Er
4.00 · 20.0%
Ga
10.00 · 50.0%
Ru
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-0.5328
eV/atom
Corrected total energy
-114.8556
eV
Raw total energy
-114.8555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
14.5323
Total magnetisation
0.7512
μB

Additional Information

Prototype ID

A2B3C5_112_spg72

Decomposition

ErGa3Ru Er2Ga9Ru5 Er2Ga4Ru3

Computed at

2024-12-08 09:40:25

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: agm012147338).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm012147338
data_agm012147338
_cell_length_a     8.59590
_cell_length_b     8.59590
_cell_length_c     9.64158
_cell_angle_alpha  55.91245
_cell_angle_beta   124.08755
_cell_angle_gamma  141.42148
_cell_volume       357.45162
_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
  Er1 Er 0.14832 0.85168 0.37557 1.00000
  Er2 Er 0.64818 0.35182 0.92086 1.00000
  Er3 Er 0.85168 0.14832 0.62443 1.00000
  Er4 Er 0.35182 0.64818 0.07914 1.00000
  Ga1 Ga 0.42029 0.57971 0.61058 1.00000
  Ga2 Ga 0.92003 0.07997 0.22934 1.00000
  Ga3 Ga 0.57971 0.42029 0.38942 1.00000
  Ga4 Ga 0.07997 0.92003 0.77066 1.00000
  Ga5 Ga 0.44770 0.05216 0.69770 1.00000
  Ga6 Ga 0.55230 0.94784 0.30230 1.00000
  Ga7 Ga 0.74983 0.74983 0.00000 1.00000
  Ga8 Ga 0.25017 0.25017 0.00000 1.00000
  Ga9 Ga 0.05216 0.44770 0.30230 1.00000
  Ga10 Ga 0.94784 0.55230 0.69770 1.00000
  Ru1 Ru 0.34574 0.65426 0.77117 1.00000
  Ru2 Ru 0.84577 0.15423 0.92005 1.00000
  Ru3 Ru 0.65426 0.34574 0.22883 1.00000
  Ru4 Ru 0.15423 0.84577 0.07995 1.00000
  Ru5 Ru 0.24921 0.24921 0.50000 1.00000
  Ru6 Ru 0.75079 0.75079 0.50000 1.00000
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