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ErZrGa

Alexandria ALEX

Alex-ID: agm070165335 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
ErZrGa
Alex-ID
agm070165335
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
140.56
ų
Cell a
8.4547
Å
Cell b
8.4547
Å
Cell c
8.4547
Å
α angle
151.13
°
β angle
151.13
°
γ angle
41.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErZrGa
Er
2.00 · 33.3%
Zr
2.00 · 33.3%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-0.4412
eV/atom
Corrected total energy
-34.9279
eV
Raw total energy
-34.9279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
5.3590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_84_spg12

Decomposition

Zr2Ga Er3Ga2 Er

Computed at

2025-04-16 14:45:09

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: agm070165335).

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 agm070165335
data_agm070165335
_cell_length_a     8.45470
_cell_length_b     8.45470
_cell_length_c     8.45470
_cell_angle_alpha  151.13156
_cell_angle_beta   151.13156
_cell_angle_gamma  41.28289
_cell_volume       140.56412
_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 0.32248 0.32248 0.00000 1.00000
  Er2 Er 0.67752 0.67752 0.00000 1.00000
  Zr1 Zr 0.00000 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.86978 0.86978 0.00000 1.00000
  Ga2 Ga 0.13022 0.13022 0.00000 1.00000
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