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ZnCrO2

Alexandria ALEX

Alex-ID: agm005236958 · Space group: P1 (#1)

Basic Information

Formula
ZnCrO2
Alex-ID
agm005236958
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
187.13
ų
Cell a
3.0723
Å
Cell b
8.0185
Å
Cell c
8.0335
Å
α angle
104.69
°
β angle
101.00
°
γ angle
92.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCrO2
Zn
4.00 · 25.0%
Cr
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2339
eV/atom
Formation energy
-1.7420
eV/atom
Corrected total energy
-111.1437
eV
Raw total energy
-97.4733
eV

Electronic Structure

Indirect band gap
0.2436
eV
Direct band gap
0.6879
eV
DOS at Fermi level
0.5159
Total magnetisation
14.0002
μB

Additional Information

Prototype ID

ABC2_8737_spg1

Decomposition

ZnCr2O4 Zn

Computed at

2023-05-07 09:23:13.075666

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: agm005236958).

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 agm005236958
data_agm005236958
_cell_length_a     3.07227
_cell_length_b     8.01854
_cell_length_c     8.03353
_cell_angle_alpha  104.69184
_cell_angle_beta   101.00448
_cell_angle_gamma  92.18496
_cell_volume       187.13440
_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
  Zn1 Zn 0.91064 0.83216 0.11239 1.00000
  Zn2 Zn 0.27557 0.07348 0.84031 1.00000
  Zn3 Zn 0.00882 0.16934 0.19913 1.00000
  Zn4 Zn 0.80785 0.41418 0.40815 1.00000
  Cr1 Cr 0.91563 0.45429 0.08927 1.00000
  Cr2 Cr 0.60905 0.76532 0.48147 1.00000
  Cr3 Cr 0.38246 0.12546 0.50868 1.00000
  Cr4 Cr 0.25098 0.50851 0.76887 1.00000
  O1 O 0.66326 0.37025 0.62845 1.00000
  O2 O 0.40562 0.00246 0.06759 1.00000
  O3 O 0.14522 0.64713 0.57562 1.00000
  O4 O 0.50701 0.56638 0.25612 1.00000
  O5 O 0.32338 0.33913 0.92927 1.00000
  O6 O 0.07431 0.88243 0.37326 1.00000
  O7 O 0.83435 0.63125 0.91954 1.00000
  O8 O 0.69347 0.99258 0.68123 1.00000
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