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Er5Ga3

Alexandria ALEX

Alex-ID: agm003290940 · Space group: I4/mcm (#140)

Basic Information

Formula
Er5Ga3
Alex-ID
agm003290940
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
392.91
ų
Cell a
5.8768
Å
Cell b
8.6886
Å
Cell c
8.6886
Å
α angle
83.43
°
β angle
70.23
°
γ angle
70.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Ga3
Er
10.00 · 62.5%
Ga
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-0.4889
eV/atom
Corrected total energy
-71.6265
eV
Raw total energy
-71.6265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
10.2006
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B5_0_spg140

Decomposition

Er3Ga2 Er

Computed at

2022-01-16 18:59:01.708717

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: agm003290940).

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 agm003290940
data_agm003290940
_cell_length_a     5.87682
_cell_length_b     8.68857
_cell_length_c     8.68857
_cell_angle_alpha  83.43246
_cell_angle_beta   70.23319
_cell_angle_gamma  70.23319
_cell_volume       392.90611
_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 0.25000 0.50000 0.50000 1.00000
  Er2 Er 0.75000 0.50000 0.50000 1.00000
  Er3 Er 0.91601 0.87034 0.29763 1.00000
  Er4 Er 0.08399 0.12966 0.70237 1.00000
  Er5 Er 0.41601 0.29763 0.87034 1.00000
  Er6 Er 0.58399 0.70237 0.12966 1.00000
  Er7 Er 0.71364 0.87034 0.70237 1.00000
  Er8 Er 0.28636 0.12966 0.29763 1.00000
  Er9 Er 0.78636 0.29763 0.12966 1.00000
  Er10 Er 0.21364 0.70237 0.87034 1.00000
  Ga1 Ga 0.25000 0.00000 0.00000 1.00000
  Ga2 Ga 0.75000 0.00000 0.00000 1.00000
  Ga3 Ga 0.84037 0.50000 0.81926 1.00000
  Ga4 Ga 0.15963 0.50000 0.18074 1.00000
  Ga5 Ga 0.34037 0.81926 0.50000 1.00000
  Ga6 Ga 0.65963 0.18074 0.50000 1.00000
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