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CaCr(NO4)2

Alexandria ALEX

Alex-ID: agm004897516 · Space group: I-4 (#82)

Basic Information

Formula
CaCr(NO4)2
Alex-ID
agm004897516
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
126.28
ų
Cell a
4.4517
Å
Cell b
4.4517
Å
Cell c
7.1070
Å
α angle
108.25
°
β angle
108.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCr(NO4)2
Ca
1.00 · 8.3%
Cr
1.00 · 8.3%
N
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.6571
eV/atom
Formation energy
-1.0588
eV/atom
Corrected total energy
-79.9022
eV
Raw total energy
-72.2709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
4.7067
Total magnetisation
1.9891
μB

Additional Information

Prototype ID

ABC2D8_848_spg82

Decomposition

Ca(NO4)2 Cr2O3 Ca(NO3)2

Computed at

2023-01-01 22:25:44.878698

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: agm004897516).

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 agm004897516
data_agm004897516
_cell_length_a     4.45174
_cell_length_b     4.45174
_cell_length_c     7.10695
_cell_angle_alpha  108.25195
_cell_angle_beta   108.25195
_cell_angle_gamma  90.00000
_cell_volume       126.27632
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.75000 0.25000 0.50000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.25000 0.75000 0.50000 1.00000
  O1 O 0.65189 0.79709 0.12192 1.00000
  O2 O 0.47003 0.32483 0.12192 1.00000
  O3 O 0.53298 0.67361 0.61784 1.00000
  O4 O 0.08486 0.94423 0.61784 1.00000
  O5 O 0.05577 0.46702 0.38216 1.00000
  O6 O 0.32639 0.91514 0.38216 1.00000
  O7 O 0.20291 0.52997 0.87808 1.00000
  O8 O 0.67517 0.34811 0.87808 1.00000
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