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ErTiGa2Ni5

Alexandria ALEX

Alex-ID: agm005168761 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ErTiGa2Ni5
Alex-ID
agm005168761
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
128.99
ų
Cell a
3.7717
Å
Cell b
3.7717
Å
Cell c
9.0677
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTiGa2Ni5
Er
1.00 · 11.1%
Ti
1.00 · 11.1%
Ga
2.00 · 22.2%
Ni
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3106
eV/atom
Formation energy
-0.2359
eV/atom
Corrected total energy
-49.5591
eV
Raw total energy
-49.5591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8654
Total magnetisation
1.1735
μB

Additional Information

Prototype ID

ABC2D5_234_spg123

Decomposition

TiNi3 ErGa2Ni3 ErGa2Ni

Computed at

2023-01-19 13:57:24.373680

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: agm005168761).

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 agm005168761
data_agm005168761
_cell_length_a     3.77166
_cell_length_b     3.77166
_cell_length_c     9.06772
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       128.99236
_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 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.13122 1.00000
  Ga2 Ga 0.50000 0.50000 0.86878 1.00000
  Ni1 Ni 0.00000 0.50000 0.28223 1.00000
  Ni2 Ni 0.50000 0.00000 0.28223 1.00000
  Ni3 Ni 0.00000 0.50000 0.71777 1.00000
  Ni4 Ni 0.50000 0.00000 0.71777 1.00000
  Ni5 Ni 0.50000 0.50000 0.50000 1.00000
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