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Nd2Ga2Co2C

Alexandria ALEX

Alex-ID: agm004545366 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Nd2Ga2Co2C
Alex-ID
agm004545366
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.78
ų
Cell a
4.0953
Å
Cell b
5.8853
Å
Cell c
5.9823
Å
α angle
73.54
°
β angle
69.98
°
γ angle
69.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ga2Co2C
Nd
2.00 · 28.6%
Ga
2.00 · 28.6%
Co
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4531
eV/atom
Corrected total energy
-42.2466
eV
Raw total energy
-42.2466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
3.5034
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D2_14_spg12

Decomposition

Nd2Ga2Co2C

Computed at

2022-06-22 00:44:46.921902

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: agm004545366).

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 agm004545366
data_agm004545366
_cell_length_a     4.09535
_cell_length_b     5.88534
_cell_length_c     5.98226
_cell_angle_alpha  73.53637
_cell_angle_beta   69.98349
_cell_angle_gamma  69.63937
_cell_volume       124.78410
_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 0.55422 0.18205 0.70952 1.00000
  Nd2 Nd 0.44578 0.81795 0.29048 1.00000
  Ga1 Ga 0.17057 0.38674 0.27211 1.00000
  Ga2 Ga 0.82943 0.61326 0.72789 1.00000
  Co1 Co 0.19018 0.70761 0.91203 1.00000
  Co2 Co 0.80982 0.29239 0.08797 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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