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CrFeCuO4

Alexandria ALEX

Alex-ID: agm062146368 · Space group: Imma (#74)

Basic Information

Formula
CrFeCuO4
Alex-ID
agm062146368
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
150.14
ų
Cell a
5.9511
Å
Cell b
5.9511
Å
Cell c
5.9511
Å
α angle
118.99
°
β angle
120.00
°
γ angle
90.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrFeCuO4
Cr
2.00 · 14.3%
Fe
2.00 · 14.3%
Cu
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1193
eV/atom
Formation energy
-1.6306
eV/atom
Corrected total energy
-106.9865
eV
Raw total energy
-91.8762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0430
eV
DOS at Fermi level
5.2467
Total magnetisation
9.9825
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

Fe2O3 Cr2O3 CuO

Computed at

2025-02-06 05:02:34

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: agm062146368).

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 agm062146368
data_agm062146368
_cell_length_a     5.95111
_cell_length_b     5.95111
_cell_length_c     5.95111
_cell_angle_alpha  118.99166
_cell_angle_beta   119.99892
_cell_angle_gamma  90.87861
_cell_volume       150.13521
_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 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.87362 0.12362 0.75000 1.00000
  Cu2 Cu 0.12638 0.87638 0.25000 1.00000
  O1 O 0.74263 0.71583 0.47320 1.00000
  O2 O 0.28128 0.25970 0.02158 1.00000
  O3 O 0.73812 0.25970 0.47842 1.00000
  O4 O 0.74263 0.26943 0.02680 1.00000
  O5 O 0.25737 0.73057 0.97320 1.00000
  O6 O 0.71872 0.74030 0.97842 1.00000
  O7 O 0.26188 0.74030 0.52158 1.00000
  O8 O 0.25737 0.28417 0.52680 1.00000
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