Navigation

HEAS Data Platform · Materials Science Database

NbCr(MoC2)2

Alexandria ALEX

Alex-ID: agm040565474 · Space group: Imm2 (#44)

Basic Information

Formula
NbCr(MoC2)2
Alex-ID
agm040565474
Elements
4
Sites
16
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
167.26
ų
Cell a
6.1945
Å
Cell b
6.1945
Å
Cell c
6.1785
Å
α angle
60.10
°
β angle
60.10
°
γ angle
59.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCr(MoC2)2
Nb
2.00 · 12.5%
Cr
2.00 · 12.5%
Mo
4.00 · 25.0%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2468
eV/atom
Formation energy
0.0450
eV/atom
Corrected total energy
-155.7815
eV
Raw total energy
-155.7815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
7.9031
Total magnetisation
4.3290
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Cr3C2 Nb6C5 C Mo2C

Computed at

2024-10-14 10:48:19.387248

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: agm040565474).

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 agm040565474
data_agm040565474
_cell_length_a     6.19448
_cell_length_b     6.19448
_cell_length_c     6.17854
_cell_angle_alpha  60.09835
_cell_angle_beta   60.09835
_cell_angle_gamma  59.50892
_cell_volume       167.25633
_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 0.00486 0.51008 0.99323 1.00000
  Nb2 Nb 0.51008 0.00486 0.99323 1.00000
  Cr1 Cr 0.00240 0.00240 0.49148 1.00000
  Cr2 Cr 0.00271 0.00271 0.00423 1.00000
  Mo1 Mo 0.50416 0.50416 0.99991 1.00000
  Mo2 Mo 0.50410 0.50410 0.49324 1.00000
  Mo3 Mo 0.49767 0.96888 0.51724 1.00000
  Mo4 Mo 0.96888 0.49767 0.51724 1.00000
  C1 C 0.24222 0.75559 0.25165 1.00000
  C2 C 0.75559 0.24222 0.25165 1.00000
  C3 C 0.23908 0.76393 0.74906 1.00000
  C4 C 0.76393 0.23908 0.74906 1.00000
  C5 C 0.24774 0.24774 0.25968 1.00000
  C6 C 0.24782 0.24782 0.74601 1.00000
  C7 C 0.75971 0.75971 0.24403 1.00000
  C8 C 0.75959 0.75959 0.73792 1.00000
Get direct link