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Er3AlGa2Ag3

Alexandria ALEX

Alex-ID: agm035786366 · Space group: P-62m (#189)

Basic Information

Formula
Er3AlGa2Ag3
Alex-ID
agm035786366
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
187.02
ų
Cell a
7.1437
Å
Cell b
7.1437
Å
Cell c
4.2317
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3AlGa2Ag3
Er
3.00 · 33.3%
Al
1.00 · 11.1%
Ga
2.00 · 22.2%
Ag
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.4693
eV/atom
Corrected total energy
-36.2699
eV
Raw total energy
-36.2699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_28_spg189

Decomposition

ErGaAg Er3Al3Ga2Ag ErAg2

Computed at

2024-11-03 07:59:29.415497

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: agm035786366).

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 agm035786366
data_agm035786366
_cell_length_a     7.14365
_cell_length_b     7.14365
_cell_length_c     4.23175
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       187.02132
_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 0.57127 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.57127 0.50000 1.00000
  Er3 Er 0.42873 0.42873 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.66667 0.33333 0.00000 1.00000
  Ga2 Ga 0.33333 0.66667 0.00000 1.00000
  Ag1 Ag 0.75813 0.75813 0.00000 1.00000
  Ag2 Ag 0.00000 0.24187 0.00000 1.00000
  Ag3 Ag 0.24187 0.00000 0.00000 1.00000
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