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HEAS Data Platform · Materials Science Database

CaGa3Ni

Alexandria ALEX

Alex-ID: agm017172998 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
CaGa3Ni
Alex-ID
agm017172998
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
361.45
ų
Cell a
4.1189
Å
Cell b
8.1596
Å
Cell c
10.7548
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaGa3Ni
Ca
4.00 · 20.0%
Ga
12.00 · 60.0%
Ni
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-0.4625
eV/atom
Corrected total energy
-76.7447
eV
Raw total energy
-76.7447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
6.8566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_175_spg62

Decomposition

CaGa3Ni2 CaGa2 Ga3Ni2

Computed at

2025-01-22 08:09:50

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: agm017172998).

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 agm017172998
data_agm017172998
_cell_length_a     4.11888
_cell_length_b     8.15964
_cell_length_c     10.75477
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       361.45244
_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
  Ca1 Ca 0.25000 0.80924 0.00956 1.00000
  Ca2 Ca 0.75000 0.69076 0.50956 1.00000
  Ca3 Ca 0.25000 0.30924 0.49044 1.00000
  Ca4 Ca 0.75000 0.19076 0.99044 1.00000
  Ga1 Ga 0.75000 0.55693 0.08493 1.00000
  Ga2 Ga 0.25000 0.44307 0.91507 1.00000
  Ga3 Ga 0.75000 0.05693 0.41507 1.00000
  Ga4 Ga 0.25000 0.94307 0.58493 1.00000
  Ga5 Ga 0.75000 0.38500 0.70969 1.00000
  Ga6 Ga 0.25000 0.11500 0.20969 1.00000
  Ga7 Ga 0.75000 0.88500 0.79031 1.00000
  Ga8 Ga 0.25000 0.64003 0.71782 1.00000
  Ga9 Ga 0.75000 0.35997 0.28218 1.00000
  Ga10 Ga 0.25000 0.14003 0.78218 1.00000
  Ga11 Ga 0.25000 0.61500 0.29031 1.00000
  Ga12 Ga 0.75000 0.85997 0.21782 1.00000
  Ni1 Ni 0.75000 0.10473 0.64450 1.00000
  Ni2 Ni 0.75000 0.60473 0.85550 1.00000
  Ni3 Ni 0.25000 0.39527 0.14450 1.00000
  Ni4 Ni 0.25000 0.89527 0.35550 1.00000
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