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Nd2GaCo2

Alexandria ALEX

Alex-ID: agm003391815 · Space group: C2/c (#15)

Basic Information

Formula
Nd2GaCo2
Alex-ID
agm003391815
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
197.99
ų
Cell a
5.5602
Å
Cell b
5.5118
Å
Cell c
7.7119
Å
α angle
102.08
°
β angle
90.00
°
γ angle
120.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2GaCo2
Nd
4.00 · 40.0%
Ga
2.00 · 20.0%
Co
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.2833
eV/atom
Corrected total energy
-56.4761
eV
Raw total energy
-56.4761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
8.1133
Total magnetisation
0.9223
μB

Additional Information

Prototype ID

AB2C2_1396_spg15

Decomposition

NdGaCo NdCo

Computed at

2022-02-10 04:19:18.108523

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: agm003391815).

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 agm003391815
data_agm003391815
_cell_length_a     5.56022
_cell_length_b     5.51178
_cell_length_c     7.71187
_cell_angle_alpha  102.07940
_cell_angle_beta   90.00000
_cell_angle_gamma  120.29112
_cell_volume       197.99232
_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 0.49565 0.28996 0.14526 1.00000
  Nd2 Nd 0.20570 0.71004 0.35474 1.00000
  Nd3 Nd 0.50435 0.71004 0.85474 1.00000
  Nd4 Nd 0.79430 0.28996 0.64526 1.00000
  Ga1 Ga 0.87364 1.00000 0.25000 1.00000
  Ga2 Ga 0.12636 0.00000 0.75000 1.00000
  Co1 Co 0.70995 0.71136 0.49437 1.00000
  Co2 Co 0.99858 0.28864 0.00563 1.00000
  Co3 Co 0.29005 0.28864 0.50563 1.00000
  Co4 Co 0.00142 0.71136 0.99437 1.00000
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