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NaAlCr2O10

Alexandria ALEX

Alex-ID: agm005290372 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
NaAlCr2O10
Alex-ID
agm005290372
Elements
4
Sites
28
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
381.50
ų
Cell a
8.5326
Å
Cell b
8.5326
Å
Cell c
10.1558
Å
α angle
62.37
°
β angle
62.37
°
γ angle
36.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAlCr2O10
Na
2.00 · 7.1%
Al
2.00 · 7.1%
Cr
4.00 · 14.3%
O
20.00 · 71.4%

Energy & Stability

Energy above hull
0.1415
eV/atom
Formation energy
-1.7341
eV/atom
Corrected total energy
-196.3427
eV
Raw total energy
-174.2449
eV

Electronic Structure

Indirect band gap
0.8457
eV
Direct band gap
0.8750
eV
DOS at Fermi level
-0.1774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D10_45_spg15

Decomposition

Na2O9 Al2O3 CrO2

Computed at

2023-05-12 01:15:28.047419

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: agm005290372).

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 agm005290372
data_agm005290372
_cell_length_a     8.53256
_cell_length_b     8.53256
_cell_length_c     10.15584
_cell_angle_alpha  62.36796
_cell_angle_beta   62.36796
_cell_angle_gamma  36.23738
_cell_volume       381.50368
_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
  Na1 Na 0.19677 0.80323 0.25000 1.00000
  Na2 Na 0.80323 0.19677 0.75000 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Cr1 Cr 0.83666 0.39073 0.00080 1.00000
  Cr2 Cr 0.60927 0.16334 0.49920 1.00000
  Cr3 Cr 0.16334 0.60927 0.99920 1.00000
  Cr4 Cr 0.39073 0.83666 0.50080 1.00000
  O1 O 0.23139 0.12653 0.51761 1.00000
  O2 O 0.87347 0.76861 0.98239 1.00000
  O3 O 0.76861 0.87347 0.48239 1.00000
  O4 O 0.12653 0.23139 0.01761 1.00000
  O5 O 0.57248 0.70467 0.04636 1.00000
  O6 O 0.29533 0.42752 0.45364 1.00000
  O7 O 0.42752 0.29533 0.95364 1.00000
  O8 O 0.70467 0.57248 0.54636 1.00000
  O9 O 0.38214 0.87597 0.31475 1.00000
  O10 O 0.12403 0.61786 0.18525 1.00000
  O11 O 0.61786 0.12403 0.68525 1.00000
  O12 O 0.87597 0.38214 0.81475 1.00000
  O13 O 0.78385 0.22187 0.10533 1.00000
  O14 O 0.77813 0.21615 0.39467 1.00000
  O15 O 0.21615 0.77813 0.89467 1.00000
  O16 O 0.22187 0.78385 0.60533 1.00000
  O17 O 0.44323 0.00226 0.20344 1.00000
  O18 O 0.99774 0.55677 0.29656 1.00000
  O19 O 0.55677 0.99774 0.79656 1.00000
  O20 O 0.00226 0.44323 0.70344 1.00000
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