Navigation

HEAS Data Platform · Materials Science Database

NdGa3Co

Alexandria ALEX

Alex-ID: agm017303990 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
NdGa3Co
Alex-ID
agm017303990
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
365.78
ų
Cell a
4.1534
Å
Cell b
8.2976
Å
Cell c
10.6137
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdGa3Co
Nd
4.00 · 20.0%
Ga
12.00 · 60.0%
Co
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-0.5069
eV/atom
Corrected total energy
-94.0751
eV
Raw total energy
-94.0751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
10.3001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_187_spg62

Decomposition

GaCo NdGa2

Computed at

2024-10-03 16:50:12.661739

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: agm017303990).

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 agm017303990
data_agm017303990
_cell_length_a     4.15341
_cell_length_b     8.29762
_cell_length_c     10.61365
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       365.78318
_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
  Nd1 Nd 0.25000 0.80681 0.01451 1.00000
  Nd2 Nd 0.75000 0.69319 0.51451 1.00000
  Nd3 Nd 0.25000 0.30681 0.48549 1.00000
  Nd4 Nd 0.75000 0.19319 0.98549 1.00000
  Ga1 Ga 0.75000 0.55461 0.08150 1.00000
  Ga2 Ga 0.25000 0.44539 0.91850 1.00000
  Ga3 Ga 0.75000 0.05461 0.41850 1.00000
  Ga4 Ga 0.25000 0.94539 0.58150 1.00000
  Ga5 Ga 0.75000 0.37543 0.71242 1.00000
  Ga6 Ga 0.25000 0.12457 0.21242 1.00000
  Ga7 Ga 0.75000 0.87543 0.78758 1.00000
  Ga8 Ga 0.25000 0.63608 0.72124 1.00000
  Ga9 Ga 0.75000 0.36392 0.27876 1.00000
  Ga10 Ga 0.25000 0.13608 0.77876 1.00000
  Ga11 Ga 0.25000 0.62457 0.28758 1.00000
  Ga12 Ga 0.75000 0.86392 0.22124 1.00000
  Co1 Co 0.75000 0.09833 0.64919 1.00000
  Co2 Co 0.75000 0.59833 0.85081 1.00000
  Co3 Co 0.25000 0.40167 0.14919 1.00000
  Co4 Co 0.25000 0.90167 0.35081 1.00000
Get direct link