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Nb3Cr2Mo

Alexandria ALEX

Alex-ID: agm013608301 · Space group: Cmmm (#65)

Basic Information

Formula
Nb3Cr2Mo
Alex-ID
agm013608301
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
94.16
ų
Cell a
7.0047
Å
Cell b
7.0047
Å
Cell c
3.1701
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3Cr2Mo
Nb
3.00 · 50.0%
Cr
2.00 · 33.3%
Mo
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0881
eV/atom
Formation energy
0.0055
eV/atom
Corrected total energy
-60.2538
eV
Raw total energy
-60.2538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8910
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB2C3_1938_spg65

Decomposition

Nb2Mo NbCr2

Computed at

2025-04-13 18:20:32

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: agm013608301).

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 agm013608301
data_agm013608301
_cell_length_a     7.00465
_cell_length_b     7.00465
_cell_length_c     3.17008
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.74359
_cell_volume       94.16142
_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 0.32963 0.67037 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  Nb3 Nb 0.67037 0.32963 0.00000 1.00000
  Cr1 Cr 0.83148 0.16852 0.50000 1.00000
  Cr2 Cr 0.16852 0.83148 0.50000 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
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