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Nb3Ga2PtC

Alexandria ALEX

Alex-ID: agm050918062 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Nb3Ga2PtC
Alex-ID
agm050918062
Elements
4
Sites
28
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
417.91
ų
Cell a
8.3920
Å
Cell b
8.3920
Å
Cell c
8.3920
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3Ga2PtC
Nb
12.00 · 42.9%
Ga
8.00 · 28.6%
Pt
4.00 · 14.3%
C
4.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6421
eV/atom
Corrected total energy
-224.0885
eV
Raw total energy
-224.0885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3_38_spg227

Decomposition

Nb3Ga2PtC

Computed at

2024-11-01 15:52:30.148402

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: agm050918062).

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 agm050918062
data_agm050918062
_cell_length_a     8.39198
_cell_length_b     8.39198
_cell_length_c     8.39198
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       417.90542
_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
  Nb1 Nb 0.93357 0.56643 0.93357 1.00000
  Nb2 Nb 0.31643 0.31643 0.68357 1.00000
  Nb3 Nb 0.68357 0.68357 0.31643 1.00000
  Nb4 Nb 0.68357 0.31643 0.68357 1.00000
  Nb5 Nb 0.31643 0.68357 0.68357 1.00000
  Nb6 Nb 0.68357 0.31643 0.31643 1.00000
  Nb7 Nb 0.93357 0.56643 0.56643 1.00000
  Nb8 Nb 0.93357 0.93357 0.56643 1.00000
  Nb9 Nb 0.56643 0.56643 0.93357 1.00000
  Nb10 Nb 0.56643 0.93357 0.93357 1.00000
  Nb11 Nb 0.31643 0.68357 0.31643 1.00000
  Nb12 Nb 0.56643 0.93357 0.56643 1.00000
  Ga1 Ga 0.25998 0.91334 0.91334 1.00000
  Ga2 Ga 0.33666 0.99002 0.33666 1.00000
  Ga3 Ga 0.33666 0.33666 0.99002 1.00000
  Ga4 Ga 0.33666 0.33666 0.33666 1.00000
  Ga5 Ga 0.91334 0.91334 0.25998 1.00000
  Ga6 Ga 0.91334 0.91334 0.91334 1.00000
  Ga7 Ga 0.91334 0.25998 0.91334 1.00000
  Ga8 Ga 0.99002 0.33666 0.33666 1.00000
  Pt1 Pt 0.62500 0.12500 0.12500 1.00000
  Pt2 Pt 0.12500 0.62500 0.12500 1.00000
  Pt3 Pt 0.12500 0.12500 0.62500 1.00000
  Pt4 Pt 0.12500 0.12500 0.12500 1.00000
  C1 C 0.12500 0.62500 0.62500 1.00000
  C2 C 0.62500 0.12500 0.62500 1.00000
  C3 C 0.62500 0.62500 0.12500 1.00000
  C4 C 0.62500 0.62500 0.62500 1.00000
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