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CrO2

Alexandria ALEX

Alex-ID: agm005263073 · Space group: I4/m (#87)

Basic Information

Formula
CrO2
Alex-ID
agm005263073
Elements
2
Sites
12
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
148.36
ų
Cell a
7.1835
Å
Cell b
7.1835
Å
Cell c
7.1835
Å
α angle
92.51
°
β angle
92.51
°
γ angle
155.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrO2
Cr
4.00 · 33.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0647
eV/atom
Formation energy
-1.9792
eV/atom
Corrected total energy
-101.9099
eV
Raw total energy
-88.2396
eV

Electronic Structure

Indirect band gap
0.1567
eV
Direct band gap
0.3308
eV
DOS at Fermi level
2.1160
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2_26_spg87

Decomposition

CrO2

Computed at

2023-05-05 07:25:13.257480

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: agm005263073).

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 agm005263073
data_agm005263073
_cell_length_a     7.18351
_cell_length_b     7.18351
_cell_length_c     7.18351
_cell_angle_alpha  92.51015
_cell_angle_beta   92.51015
_cell_angle_gamma  155.84015
_cell_volume       148.35775
_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
  Cr1 Cr 0.84046 0.34265 0.18311 1.00000
  Cr2 Cr 0.65735 0.84046 0.49781 1.00000
  Cr3 Cr 0.34265 0.15954 0.50219 1.00000
  Cr4 Cr 0.15954 0.65735 0.81689 1.00000
  O1 O 0.53361 0.16419 0.69779 1.00000
  O2 O 0.83581 0.53361 0.36942 1.00000
  O3 O 0.16419 0.46639 0.63058 1.00000
  O4 O 0.46639 0.83581 0.30221 1.00000
  O5 O 0.21094 0.84047 0.05141 1.00000
  O6 O 0.15953 0.21094 0.37046 1.00000
  O7 O 0.78906 0.15953 0.94859 1.00000
  O8 O 0.84047 0.78906 0.62954 1.00000
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