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Y2Er5GaNi2

Alexandria ALEX

Alex-ID: agm026320271 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Y2Er5GaNi2
Alex-ID
agm026320271
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
497.08
ų
Cell a
11.7359
Å
Cell b
11.7359
Å
Cell c
3.6091
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Er5GaNi2
Y
4.00 · 20.0%
Er
10.00 · 50.0%
Ga
2.00 · 10.0%
Ni
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.3467
eV/atom
Corrected total energy
-107.6084
eV
Raw total energy
-107.6084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.5485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

YEr2Ni ErNi Er3Ni Y3Ga2

Computed at

2025-03-05 07:59:29

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: agm026320271).

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 agm026320271
data_agm026320271
_cell_length_a     11.73587
_cell_length_b     11.73587
_cell_length_c     3.60905
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       497.07679
_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
  Y1 Y 0.18314 0.68314 0.00000 1.00000
  Y2 Y 0.81686 0.31686 0.00000 1.00000
  Y3 Y 0.31686 0.18314 0.00000 1.00000
  Y4 Y 0.68314 0.81686 0.00000 1.00000
  Er1 Er 0.05887 0.20580 0.50000 1.00000
  Er2 Er 0.94113 0.79420 0.50000 1.00000
  Er3 Er 0.79420 0.05887 0.50000 1.00000
  Er4 Er 0.44113 0.70580 0.50000 1.00000
  Er5 Er 0.20580 0.94113 0.50000 1.00000
  Er6 Er 0.55887 0.29420 0.50000 1.00000
  Er7 Er 0.70580 0.55887 0.50000 1.00000
  Er8 Er 0.29420 0.44113 0.50000 1.00000
  Er9 Er 0.00000 0.50000 0.50000 1.00000
  Er10 Er 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.63010 0.13010 0.00000 1.00000
  Ni2 Ni 0.36990 0.86990 0.00000 1.00000
  Ni3 Ni 0.86990 0.63010 0.00000 1.00000
  Ni4 Ni 0.13010 0.36990 0.00000 1.00000
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