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Er(GaRu)2

Alexandria ALEX

Alex-ID: agm003396552 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Er(GaRu)2
Alex-ID
agm003396552
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
177.50
ų
Cell a
3.9805
Å
Cell b
3.9805
Å
Cell c
11.5505
Å
α angle
99.92
°
β angle
99.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(GaRu)2
Er
2.00 · 20.0%
Ga
4.00 · 40.0%
Ru
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0959
eV/atom
Formation energy
-0.4245
eV/atom
Corrected total energy
-62.5914
eV
Raw total energy
-62.5914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6905
Total magnetisation
0.2642
μB

Additional Information

Prototype ID

AB2C2_17_spg139

Decomposition

Er2Ga4Ru3 Ru

Computed at

2022-02-10 11:51:21.235515

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: agm003396552).

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 agm003396552
data_agm003396552
_cell_length_a     3.98054
_cell_length_b     3.98054
_cell_length_c     11.55050
_cell_angle_alpha  99.92219
_cell_angle_beta   99.92219
_cell_angle_gamma  90.00000
_cell_volume       177.49751
_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 0.62930 0.62930 0.25859 1.00000
  Er2 Er 0.37070 0.37070 0.74141 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  Ga2 Ga 0.17953 0.17953 0.35906 1.00000
  Ga3 Ga 0.50000 0.00000 0.00000 1.00000
  Ga4 Ga 0.82047 0.82047 0.64094 1.00000
  Ru1 Ru 0.75000 0.25000 0.50000 1.00000
  Ru2 Ru 0.93210 0.93210 0.86419 1.00000
  Ru3 Ru 0.06790 0.06790 0.13581 1.00000
  Ru4 Ru 0.25000 0.75000 0.50000 1.00000
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