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Er3Ga2Ru7

Alexandria ALEX

Alex-ID: agm024294934 · Space group: R-3m (#166)

Basic Information

Formula
Er3Ga2Ru7
Alex-ID
agm024294934
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
208.05
ų
Cell a
8.8738
Å
Cell b
8.8738
Å
Cell c
8.8738
Å
α angle
35.26
°
β angle
35.26
°
γ angle
35.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Ga2Ru7
Er
3.00 · 25.0%
Ga
2.00 · 16.7%
Ru
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
-0.3563
eV/atom
Corrected total energy
-88.9540
eV
Raw total energy
-88.9540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1809
Total magnetisation
0.5478
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Er2Ga4Ru3 Ru ErRu2

Computed at

2025-05-16 07:44:49

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: agm024294934).

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 agm024294934
data_agm024294934
_cell_length_a     8.87384
_cell_length_b     8.87384
_cell_length_c     8.87384
_cell_angle_alpha  35.26247
_cell_angle_beta   35.26247
_cell_angle_gamma  35.26247
_cell_volume       208.04655
_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 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.14036 0.14036 0.14036 1.00000
  Er3 Er 0.85964 0.85964 0.85964 1.00000
  Ga1 Ga 0.33513 0.33513 0.33513 1.00000
  Ga2 Ga 0.66487 0.66487 0.66487 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.07608 0.58617 0.58617 1.00000
  Ru3 Ru 0.58617 0.58617 0.07608 1.00000
  Ru4 Ru 0.58617 0.07608 0.58617 1.00000
  Ru5 Ru 0.92392 0.41383 0.41383 1.00000
  Ru6 Ru 0.41383 0.92392 0.41383 1.00000
  Ru7 Ru 0.41383 0.41383 0.92392 1.00000
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