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AcCeCr2O6

Alexandria ALEX

Alex-ID: agm057732001 · Space group: Pmn2_1 (#31)

Basic Information

Formula
AcCeCr2O6
Alex-ID
agm057732001
Elements
4
Sites
20
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
251.56
ų
Cell a
5.6632
Å
Cell b
5.5943
Å
Cell c
7.9403
Å
α angle
90.00
°
β angle
90.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCeCr2O6
Ac
2.00 · 10.0%
Ce
2.00 · 10.0%
Cr
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-3.1057
eV/atom
Corrected total energy
-180.1906
eV
Raw total energy
-163.7111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
13.6996
Total magnetisation
14.0033
μB

Additional Information

Prototype ID

ABC2D6_315_spg14

Decomposition

Ce11O20 AcCrO3 Cr2O3 Cr

Computed at

2025-03-12 09:42:24

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: agm057732001).

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 agm057732001
data_agm057732001
_cell_length_a     5.66323
_cell_length_b     5.59432
_cell_length_c     7.94033
_cell_angle_alpha  90.00000
_cell_angle_beta   90.03605
_cell_angle_gamma  90.00000
_cell_volume       251.56488
_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 0.22105 0.49476 0.24997 1.00000
  Ac2 Ac 0.77895 0.99476 0.75003 1.00000
  Ce1 Ce 0.29483 0.51108 0.74989 1.00000
  Ce2 Ce 0.70517 0.01108 0.25011 1.00000
  Cr1 Cr 0.24872 0.00024 0.99947 1.00000
  Cr2 Cr 0.75129 0.50002 0.49954 1.00000
  Cr3 Cr 0.24871 0.00002 0.50046 1.00000
  Cr4 Cr 0.75128 0.50024 0.00053 1.00000
  O1 O 0.47073 0.28014 0.03833 1.00000
  O2 O 0.52849 0.77900 0.53864 1.00000
  O3 O 0.76302 0.59270 0.25011 1.00000
  O4 O 0.23698 0.09270 0.74989 1.00000
  O5 O 0.72146 0.43537 0.75005 1.00000
  O6 O 0.27854 0.93537 0.24995 1.00000
  O7 O 0.04505 0.70413 0.54678 1.00000
  O8 O 0.95452 0.20379 0.04642 1.00000
  O9 O 0.52927 0.78014 0.96167 1.00000
  O10 O 0.47151 0.27900 0.46136 1.00000
  O11 O 0.95495 0.20413 0.45322 1.00000
  O12 O 0.04548 0.70379 0.95358 1.00000
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