Cr(AsO3)3

Alexandria ALEX

Alex-ID: agm012879495 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Cr(AsO3)3

Alex-ID

agm012879495

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

372.00

Å³

Cell a

7.7041

Cell b

7.7041

Cell c

9.9239

α angle

57.28

β angle

122.72

γ angle

127.72

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cr(AsO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0197

eV/atom

Formation energy

-1.7259

eV/atom

Corrected total energy

-181.2643

Raw total energy

-164.5970

Electronic Structure

Indirect band gap

2.4741

Direct band gap

2.4999

DOS at Fermi level

0.0000

Total magnetisation

5.9851

μB

Additional Information

Prototype ID

AB3C9_33_spg9

Decomposition

CrAsO4 As2O5

Computed at

2024-12-04 07:12:26

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: agm012879495).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm012879495
data_agm012879495
_cell_length_a     7.70412
_cell_length_b     7.70412
_cell_length_c     9.92393
_cell_angle_alpha  57.28033
_cell_angle_beta   122.71967
_cell_angle_gamma  127.71947
_cell_volume       371.99758
_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 0.01419 0.51658 0.99828 1.00000
  Cr2 Cr 0.48342 0.98581 0.49828 1.00000
  As1 As 0.79844 0.03818 0.31874 1.00000
  As2 As 0.96182 0.20156 0.81874 1.00000
  As3 As 0.01488 0.77793 0.17975 1.00000
  As4 As 0.22207 0.98512 0.67975 1.00000
  As5 As 0.55098 0.53231 0.26837 1.00000
  As6 As 0.46769 0.44902 0.76837 1.00000
  O1 O 0.33983 0.87018 0.66796 1.00000
  O2 O 0.12982 0.66017 0.16796 1.00000
  O3 O 0.34673 0.57486 0.08263 1.00000
  O4 O 0.42514 0.65327 0.58263 1.00000
  O5 O 0.17135 0.91477 0.32310 1.00000
  O6 O 0.08523 0.82865 0.82310 1.00000
  O7 O 0.71585 0.51654 0.92606 1.00000
  O8 O 0.48346 0.28415 0.42606 1.00000
  O9 O 0.81611 0.12260 0.64478 1.00000
  O10 O 0.87740 0.18389 0.14478 1.00000
  O11 O 0.60103 0.06680 0.32109 1.00000
  O12 O 0.93320 0.39897 0.82109 1.00000
  O13 O 0.45365 0.24343 0.72745 1.00000
  O14 O 0.75657 0.54635 0.22745 1.00000
  O15 O 0.70980 0.73926 0.37476 1.00000
  O16 O 0.26074 0.29020 0.87476 1.00000
  O17 O 0.88447 0.94492 0.98847 1.00000
  O18 O 0.05508 0.11553 0.48847 1.00000

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