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ErGaSiNi3

Alexandria ALEX

Alex-ID: agm005043640 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ErGaSiNi3
Alex-ID
agm005043640
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
185.82
ų
Cell a
5.3238
Å
Cell b
6.1693
Å
Cell c
6.4438
Å
α angle
118.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErGaSiNi3
Er
2.00 · 16.7%
Ga
2.00 · 16.7%
Si
2.00 · 16.7%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2540
eV/atom
Formation energy
-0.4137
eV/atom
Corrected total energy
-65.6977
eV
Raw total energy
-65.6977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
6.0375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_367_spg63

Decomposition

ErSi2Ni3 ErGa2Ni3

Computed at

2022-07-07 08:09:00.617007

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: agm005043640).

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 agm005043640
data_agm005043640
_cell_length_a     5.32380
_cell_length_b     6.16933
_cell_length_c     6.44381
_cell_angle_alpha  118.60064
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.81744
_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 0.75000 0.29239 0.58479 1.00000
  Er2 Er 0.25000 0.70761 0.41521 1.00000
  Ga1 Ga 0.25000 0.95600 0.91199 1.00000
  Ga2 Ga 0.75000 0.04400 0.08801 1.00000
  Si1 Si 0.25000 0.36955 0.73909 1.00000
  Si2 Si 0.75000 0.63045 0.26091 1.00000
  Ni1 Ni 0.25000 0.16900 0.33800 1.00000
  Ni2 Ni 0.00000 0.30346 0.00000 1.00000
  Ni3 Ni 0.50000 0.69654 1.00000 1.00000
  Ni4 Ni 0.50000 0.30346 0.00000 1.00000
  Ni5 Ni 0.00000 0.69654 1.00000 1.00000
  Ni6 Ni 0.75000 0.83100 0.66200 1.00000
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