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Ac3Cr2O9

Alexandria ALEX

Alex-ID: agm005609641 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Ac3Cr2O9
Alex-ID
agm005609641
Elements
3
Sites
28
Space group
R-3c (#167)
Crystal system
trigonal
Volume
361.11
ų
Cell a
7.1487
Å
Cell b
7.1487
Å
Cell c
7.1487
Å
α angle
84.82
°
β angle
84.82
°
γ angle
84.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Cr2O9
Ac
6.00 · 21.4%
Cr
4.00 · 14.3%
O
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0971
eV/atom
Formation energy
-2.9429
eV/atom
Corrected total energy
-234.7927
eV
Raw total energy
-214.0994
eV

Electronic Structure

Indirect band gap
0.0195
eV
Direct band gap
0.0222
eV
DOS at Fermi level
11.5937
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

A2B3C9_26_spg167

Decomposition

AcCrO3 AcCrO4 AcO2

Computed at

2023-06-14 09:00:11.948437

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: agm005609641).

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 agm005609641
data_agm005609641
_cell_length_a     7.14870
_cell_length_b     7.14870
_cell_length_c     7.14870
_cell_angle_alpha  84.82338
_cell_angle_beta   84.82339
_cell_angle_gamma  84.82337
_cell_volume       361.10936
_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
  Ac1 Ac 0.41519 0.75000 0.08481 1.00000
  Ac2 Ac 0.25000 0.91519 0.58481 1.00000
  Ac3 Ac 0.91519 0.58481 0.25000 1.00000
  Ac4 Ac 0.08481 0.41519 0.75000 1.00000
  Ac5 Ac 0.75000 0.08481 0.41519 1.00000
  Ac6 Ac 0.58481 0.25000 0.91519 1.00000
  Cr1 Cr 0.14858 0.14858 0.14858 1.00000
  Cr2 Cr 0.64858 0.64858 0.64858 1.00000
  Cr3 Cr 0.85142 0.85142 0.85142 1.00000
  Cr4 Cr 0.35142 0.35142 0.35142 1.00000
  O1 O 0.74068 0.91418 0.08027 1.00000
  O2 O 0.08582 0.91973 0.25932 1.00000
  O3 O 0.25000 0.40661 0.09339 1.00000
  O4 O 0.58582 0.75932 0.41973 1.00000
  O5 O 0.59339 0.90661 0.75000 1.00000
  O6 O 0.90661 0.75000 0.59339 1.00000
  O7 O 0.24068 0.58027 0.41418 1.00000
  O8 O 0.58027 0.41418 0.24068 1.00000
  O9 O 0.91973 0.25932 0.08582 1.00000
  O10 O 0.08027 0.74068 0.91418 1.00000
  O11 O 0.41973 0.58582 0.75932 1.00000
  O12 O 0.40661 0.09339 0.25000 1.00000
  O13 O 0.75932 0.41973 0.58582 1.00000
  O14 O 0.09339 0.25000 0.40661 1.00000
  O15 O 0.41418 0.24068 0.58027 1.00000
  O16 O 0.75000 0.59339 0.90661 1.00000
  O17 O 0.91418 0.08027 0.74068 1.00000
  O18 O 0.25932 0.08582 0.91973 1.00000
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