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ZnCrO2

Alexandria ALEX

Alex-ID: agm005265934 · Space group: P-1 (#2)

Basic Information

Formula
ZnCrO2
Alex-ID
agm005265934
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
209.91
ų
Cell a
3.0215
Å
Cell b
8.1398
Å
Cell c
8.6156
Å
α angle
89.42
°
β angle
96.91
°
γ angle
93.71
°

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
0.2904
eV/atom
Formation energy
-1.6855
eV/atom
Corrected total energy
-110.2399
eV
Raw total energy
-96.5696
eV

Electronic Structure

Indirect band gap
0.0468
eV
Direct band gap
0.0468
eV
DOS at Fermi level
1.0832
Total magnetisation
15.9910
μB

Additional Information

Prototype ID

ABC2_6995_spg2

Decomposition

ZnCr2O4 Zn

Computed at

2023-05-07 09:37:59.713574

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: agm005265934).

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 agm005265934
data_agm005265934
_cell_length_a     3.02147
_cell_length_b     8.13976
_cell_length_c     8.61561
_cell_angle_alpha  89.41705
_cell_angle_beta   96.90532
_cell_angle_gamma  93.70677
_cell_volume       209.91472
_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 0.75504 0.08427 0.73294 1.00000
  Zn2 Zn 0.24496 0.91573 0.26706 1.00000
  Zn3 Zn 0.25487 0.73802 0.88991 1.00000
  Zn4 Zn 0.74513 0.26198 0.11009 1.00000
  Cr1 Cr 0.34316 0.21329 0.42857 1.00000
  Cr2 Cr 0.16876 0.41359 0.80631 1.00000
  Cr3 Cr 0.83124 0.58641 0.19369 1.00000
  Cr4 Cr 0.65684 0.78671 0.57143 1.00000
  O1 O 0.09551 0.74512 0.42201 1.00000
  O2 O 0.30518 0.40383 0.21000 1.00000
  O3 O 0.69482 0.59617 0.79000 1.00000
  O4 O 0.90449 0.25488 0.57799 1.00000
  O5 O 0.77558 0.08963 0.27510 1.00000
  O6 O 0.66515 0.25486 0.88578 1.00000
  O7 O 0.22442 0.91037 0.72490 1.00000
  O8 O 0.33485 0.74514 0.11422 1.00000
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