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Er2Nb3Ga4

Alexandria ALEX

Alex-ID: agm005683036 · Space group: P2_1/c (#14)

Basic Information

Formula
Er2Nb3Ga4
Alex-ID
agm005683036
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
349.42
ų
Cell a
7.0923
Å
Cell b
7.3252
Å
Cell c
7.1361
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Nb3Ga4
Er
4.00 · 22.2%
Nb
6.00 · 33.3%
Ga
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-0.4532
eV/atom
Corrected total energy
-111.0615
eV
Raw total energy
-111.0615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2494
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Nb3Ga2 ErGa

Computed at

2023-06-27 01:38:23.505850

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: agm005683036).

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 agm005683036
data_agm005683036
_cell_length_a     7.09226
_cell_length_b     7.32519
_cell_length_c     7.13607
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.52488
_cell_volume       349.41578
_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 0.56460 0.19086 0.34035 1.00000
  Er2 Er 0.93540 0.80914 0.84035 1.00000
  Er3 Er 0.43540 0.80914 0.65965 1.00000
  Er4 Er 0.06460 0.19086 0.15965 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.74795 0.26079 0.81330 1.00000
  Nb4 Nb 0.75205 0.73921 0.31330 1.00000
  Nb5 Nb 0.25205 0.73921 0.18670 1.00000
  Nb6 Nb 0.24795 0.26079 0.68670 1.00000
  Ga1 Ga 0.86629 0.07906 0.54017 1.00000
  Ga2 Ga 0.63371 0.92094 0.04017 1.00000
  Ga3 Ga 0.13371 0.92094 0.45983 1.00000
  Ga4 Ga 0.36629 0.07906 0.95983 1.00000
  Ga5 Ga 0.86530 0.48490 0.12638 1.00000
  Ga6 Ga 0.63470 0.51510 0.62638 1.00000
  Ga7 Ga 0.13470 0.51510 0.87362 1.00000
  Ga8 Ga 0.36530 0.48490 0.37362 1.00000
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