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Er2Ga5

Alexandria ALEX

Alex-ID: agm010053461 · Space group: C2/m (#12)

Basic Information

Formula
Er2Ga5
Alex-ID
agm010053461
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.05
ų
Cell a
5.6587
Å
Cell b
5.6587
Å
Cell c
6.3886
Å
α angle
81.11
°
β angle
81.11
°
γ angle
43.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Ga5
Er
2.00 · 28.6%
Ga
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
-0.4996
eV/atom
Corrected total energy
-27.7693
eV
Raw total energy
-27.7693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_203_spg12

Decomposition

ErGa2 ErGa3

Computed at

2024-03-25 20:27:38.041611

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: agm010053461).

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 agm010053461
data_agm010053461
_cell_length_a     5.65866
_cell_length_b     5.65866
_cell_length_c     6.38855
_cell_angle_alpha  81.10898
_cell_angle_beta   81.10898
_cell_angle_gamma  43.58041
_cell_volume       139.05363
_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 0.61706 0.61706 0.68306 1.00000
  Er2 Er 0.38294 0.38294 0.31694 1.00000
  Ga1 Ga 0.29676 0.29676 0.85609 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.70324 0.70324 0.14391 1.00000
  Ga4 Ga 0.09692 0.09692 0.35701 1.00000
  Ga5 Ga 0.90308 0.90308 0.64299 1.00000
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