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CrHO3

Alexandria ALEX

Alex-ID: agm003714976 · Space group: Cmcm (#63)

Basic Information

Formula
CrHO3
Alex-ID
agm003714976
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
120.23
ų
Cell a
2.8009
Å
Cell b
4.7732
Å
Cell c
9.1018
Å
α angle
90.00
°
β angle
98.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrHO3
Cr
2.00 · 20.0%
H
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1066
eV/atom
Formation energy
-1.5635
eV/atom
Corrected total energy
-71.1102
eV
Raw total energy
-62.8704
eV

Electronic Structure

Indirect band gap
1.9719
eV
Direct band gap
2.0336
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9823
μB

Additional Information

Prototype ID

ABC3_6121_spg63

Decomposition

H2O Cr5O12 Cr(H3O4)2

Computed at

2022-04-16 00:19:44.947739

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: agm003714976).

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 agm003714976
data_agm003714976
_cell_length_a     2.80089
_cell_length_b     4.77315
_cell_length_c     9.10181
_cell_angle_alpha  90.00000
_cell_angle_beta   98.85096
_cell_angle_gamma  90.00000
_cell_volume       120.23383
_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 0.36704 0.75000 0.73409 1.00000
  Cr2 Cr 0.63296 0.25000 0.26591 1.00000
  H1 H 0.84201 0.25000 0.68402 1.00000
  H2 H 0.15799 0.75000 0.31598 1.00000
  O1 O 0.83953 0.99826 0.67907 1.00000
  O2 O 0.16047 0.49826 0.32093 1.00000
  O3 O 0.54515 0.25000 0.09030 1.00000
  O4 O 0.16047 0.00174 0.32093 1.00000
  O5 O 0.83953 0.50174 0.67907 1.00000
  O6 O 0.45485 0.75000 0.90970 1.00000
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