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NbCrO4

Alexandria ALEX

Alex-ID: agm018316232 · Space group: Cmcm (#63)

Basic Information

Formula
NbCrO4
Alex-ID
agm018316232
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
136.75
ų
Cell a
4.6833
Å
Cell b
4.6833
Å
Cell c
6.2372
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCrO4
Nb
2.00 · 16.7%
Cr
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-2.7321
eV/atom
Corrected total energy
-111.8369
eV
Raw total energy
-102.1926
eV

Electronic Structure

Indirect band gap
1.0036
eV
Direct band gap
1.0054
eV
DOS at Fermi level
-0.0048
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC4_916_spg13

Decomposition

NbCrO4

Computed at

2024-11-08 11:52:33.391394

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: agm018316232).

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 agm018316232
data_agm018316232
_cell_length_a     4.68329
_cell_length_b     4.68329
_cell_length_c     6.23719
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.51174
_cell_volume       136.75404
_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 0.03397 0.96603 0.75000 1.00000
  Nb2 Nb 0.96603 0.03397 0.25000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  O1 O 0.69951 0.69448 0.25000 1.00000
  O2 O 0.80475 0.19525 0.99417 1.00000
  O3 O 0.30552 0.30049 0.25000 1.00000
  O4 O 0.30049 0.30552 0.75000 1.00000
  O5 O 0.19525 0.80475 0.00583 1.00000
  O6 O 0.69448 0.69951 0.75000 1.00000
  O7 O 0.80475 0.19525 0.50583 1.00000
  O8 O 0.19525 0.80475 0.49417 1.00000
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