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Nb3CrGa3Ge2

Alexandria ALEX

Alex-ID: agm002370745 · Space group: P-62m (#189)

Basic Information

Formula
Nb3CrGa3Ge2
Alex-ID
agm002370745
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
144.70
ų
Cell a
3.6957
Å
Cell b
6.7239
Å
Cell c
6.7239
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3CrGa3Ge2
Cr
1.00 · 11.1%
Nb
3.00 · 33.3%
Ge
2.00 · 22.2%
Ga
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2744
eV/atom
Formation energy
-0.0749
eV/atom
Corrected total energy
-58.8295
eV
Raw total energy
-58.8295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8491
Total magnetisation
0.8489
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Nb5Ge3 NbGa3 Cr3Ge NbGe2

Computed at

2019-06-25 18:51:47

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: agm002370745).

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 agm002370745
data_agm002370745
_cell_length_a     3.69574
_cell_length_b     6.72394
_cell_length_c     6.72394
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       144.70376
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 1.00000 0.59532 1.00000
  Nb2 Nb 0.00000 0.59532 1.00000 1.00000
  Nb3 Nb 0.00000 0.40468 0.40468 1.00000
  Ge1 Ge 0.50000 0.33333 0.66667 1.00000
  Ge2 Ge 0.50000 0.66667 0.33333 1.00000
  Ga1 Ga 0.50000 0.75125 0.75125 1.00000
  Ga2 Ga 0.50000 0.24875 0.00000 1.00000
  Ga3 Ga 0.50000 0.00000 0.24875 1.00000
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