Navigation

HEAS Data Platform · Materials Science Database

CaNb2Cr

Alexandria ALEX

Alex-ID: agm002811392 · Space group: I4_1/amd (#141)

Basic Information

Formula
CaNb2Cr
Alex-ID
agm002811392
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
219.52
ų
Cell a
4.8546
Å
Cell b
4.8546
Å
Cell c
9.9271
Å
α angle
75.85
°
β angle
75.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNb2Cr
Cr
2.00 · 25.0%
Nb
4.00 · 50.0%
Ca
2.00 · 25.0%

Energy & Stability

Energy above hull
1.3102
eV/atom
Formation energy
1.2901
eV/atom
Corrected total energy
-53.2091
eV
Raw total energy
-53.2091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
8.6413
Total magnetisation
5.0276
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

NbCr2 Ca Nb

Computed at

2016-12-31 02:07:17

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: agm002811392).

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 agm002811392
data_agm002811392
_cell_length_a     4.85464
_cell_length_b     4.85464
_cell_length_c     9.92706
_cell_angle_alpha  75.84680
_cell_angle_beta   75.84680
_cell_angle_gamma  90.00000
_cell_volume       219.52321
_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
  Cr2 Cr 0.75000 0.25000 0.50000 1.00000
  Nb1 Nb 0.87499 0.12500 0.25000 1.00000
  Nb2 Nb 0.87501 0.62500 0.25000 1.00000
  Nb3 Nb 0.37500 0.12501 0.75000 1.00000
  Nb4 Nb 0.87500 0.12499 0.75000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
Get direct link