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ErNbGa

Alexandria ALEX

Alex-ID: agm005688799 · Space group: I4/mmm (#139)

Basic Information

Formula
ErNbGa
Alex-ID
agm005688799
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
128.09
ų
Cell a
3.9976
Å
Cell b
3.9976
Å
Cell c
8.4993
Å
α angle
103.60
°
β angle
103.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErNbGa
Er
2.00 · 33.3%
Nb
2.00 · 33.3%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.4064
eV/atom
Corrected total energy
-37.7624
eV
Raw total energy
-37.7624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0393
eV
DOS at Fermi level
4.3950
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Nb ErGa

Computed at

2023-06-17 09:21:34.102421

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: agm005688799).

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 agm005688799
data_agm005688799
_cell_length_a     3.99761
_cell_length_b     3.99761
_cell_length_c     8.49927
_cell_angle_alpha  103.60185
_cell_angle_beta   103.60187
_cell_angle_gamma  89.99999
_cell_volume       128.09360
_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 0.67495 0.67495 0.34989 1.00000
  Er2 Er 0.32505 0.32505 0.65011 1.00000
  Nb1 Nb 0.50000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.12586 0.12585 0.25171 1.00000
  Ga2 Ga 0.87414 0.87415 0.74829 1.00000
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