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Er3(GaAg)4

Alexandria ALEX

Alex-ID: agm003378422 · Space group: Immm (#71)

Basic Information

Formula
Er3(GaAg)4
Alex-ID
agm003378422
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
222.09
ų
Cell a
4.5773
Å
Cell b
3.4736
Å
Cell c
14.2608
Å
α angle
97.00
°
β angle
99.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(GaAg)4
Er
3.00 · 27.3%
Ga
4.00 · 36.4%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-0.4255
eV/atom
Corrected total energy
-41.8912
eV
Raw total energy
-41.8912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

ErAg4 Er4Ga7Ag5 ErGaAg

Computed at

2022-02-09 02:33:10.703745

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: agm003378422).

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 agm003378422
data_agm003378422
_cell_length_a     4.57727
_cell_length_b     3.47356
_cell_length_c     14.26083
_cell_angle_alpha  96.99523
_cell_angle_beta   99.23499
_cell_angle_gamma  90.00000
_cell_volume       222.08989
_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 0.35829 0.85829 0.71658 1.00000
  Er2 Er 0.64171 0.14171 0.28342 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.81430 0.31430 0.62861 1.00000
  Ga2 Ga 0.45372 0.45372 0.90744 1.00000
  Ga3 Ga 0.54628 0.54628 0.09256 1.00000
  Ga4 Ga 0.18570 0.68570 0.37139 1.00000
  Ag1 Ag 0.26271 0.26271 0.52542 1.00000
  Ag2 Ag 0.09224 0.59224 0.18449 1.00000
  Ag3 Ag 0.90776 0.40776 0.81551 1.00000
  Ag4 Ag 0.73729 0.73729 0.47458 1.00000
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