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Er4Ga2O

Alexandria ALEX

Alex-ID: agm096144792 · Space group: Pm (#6)

Basic Information

Formula
Er4Ga2O
Alex-ID
agm096144792
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
162.19
ų
Cell a
3.5021
Å
Cell b
5.1619
Å
Cell c
8.9758
Å
α angle
88.29
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Ga2O
Er
4.00 · 57.1%
Ga
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1846
eV/atom
Formation energy
-1.1729
eV/atom
Corrected total energy
-37.4783
eV
Raw total energy
-36.7760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0670
eV
DOS at Fermi level
5.4363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6191_spg25

Decomposition

Er3Ga2 Er2O3 Er

Computed at

2025-04-11 11:33:35

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: agm096144792).

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 agm096144792
data_agm096144792
_cell_length_a     3.50212
_cell_length_b     5.16192
_cell_length_c     8.97582
_cell_angle_alpha  88.28579
_cell_angle_beta   90.00026
_cell_angle_gamma  89.98651
_cell_volume       162.18957
_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 0.57141 0.73842 0.90116 1.00000
  Er2 Er 0.57107 0.66326 0.32472 1.00000
  Er3 Er 0.57210 0.14462 0.56045 1.00000
  Er4 Er 0.07105 0.16421 0.15019 1.00000
  Ga1 Ga 0.07189 0.25123 0.82899 1.00000
  Ga2 Ga 0.07127 0.63210 0.60909 1.00000
  O1 O 0.57122 0.90615 0.12539 1.00000
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