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Eu2Cr2O5

Alexandria ALEX

Alex-ID: agm005223450 · Space group: Ima2 (#46)

Basic Information

Formula
Eu2Cr2O5
Alex-ID
agm005223450
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
244.36
ų
Cell a
8.7990
Å
Cell b
8.7990
Å
Cell c
8.7990
Å
α angle
143.53
°
β angle
142.61
°
γ angle
53.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Eu2Cr2O5
Eu
4.00 · 22.2%
Cr
4.00 · 22.2%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-2.6957
eV/atom
Corrected total energy
-177.6959
eV
Raw total energy
-162.6210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
44.5134
Total magnetisation
40.0000
μB

Additional Information

Prototype ID

A2B2C5_1_spg46

Decomposition

Eu2CrO4 Cr2O3 Cr

Computed at

2023-05-07 18:10:43.993822

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: agm005223450).

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 agm005223450
data_agm005223450
_cell_length_a     8.79895
_cell_length_b     8.79895
_cell_length_c     8.79895
_cell_angle_alpha  143.52827
_cell_angle_beta   142.60944
_cell_angle_gamma  53.22566
_cell_volume       244.36457
_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
  Eu1 Eu 0.37596 0.39710 0.99222 1.00000
  Eu2 Eu 0.62404 0.61626 0.02114 1.00000
  Eu3 Eu 0.90488 0.89710 0.02114 1.00000
  Eu4 Eu 0.09512 0.11626 0.99222 1.00000
  Cr1 Cr 0.50000 0.01019 0.51019 1.00000
  Cr2 Cr 0.00000 0.51019 0.51019 1.00000
  Cr3 Cr 0.29935 0.72527 0.52462 1.00000
  Cr4 Cr 0.70065 0.22527 0.42592 1.00000
  O1 O 0.25975 0.27024 0.50351 1.00000
  O2 O 0.74025 0.24376 0.01049 1.00000
  O3 O 0.26672 0.77024 0.01049 1.00000
  O4 O 0.73328 0.74376 0.50351 1.00000
  O5 O 0.31627 0.89096 0.46757 1.00000
  O6 O 0.68373 0.15130 0.57469 1.00000
  O7 O 0.92339 0.39096 0.57469 1.00000
  O8 O 0.07661 0.65130 0.46757 1.00000
  O9 O 0.36115 0.35891 0.22006 1.00000
  O10 O 0.63885 0.85891 0.99775 1.00000
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