Navigation

HEAS Data Platform · Materials Science Database

ErPuCrO6

Alexandria ALEX

Alex-ID: agm005083758 · Space group: P-31c (#163)

Basic Information

Formula
ErPuCrO6
Alex-ID
agm005083758
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
230.34
ų
Cell a
5.5296
Å
Cell b
5.5296
Å
Cell c
8.6987
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPuCrO6
Er
2.00 · 11.1%
Pu
2.00 · 11.1%
Cr
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2119
eV/atom
Formation energy
-2.9362
eV/atom
Corrected total energy
-169.3863
eV
Raw total energy
-156.9328
eV

Electronic Structure

Indirect band gap
0.0288
eV
Direct band gap
0.0657
eV
DOS at Fermi level
11.6362
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

ErPuO4 ErPuO5 Cr2O3

Computed at

2022-08-09 08:51:37.198823

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: agm005083758).

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 agm005083758
data_agm005083758
_cell_length_a     5.52956
_cell_length_b     5.52956
_cell_length_c     8.69865
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       230.33691
_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
  Er1 Er 0.33333 0.66667 0.25000 1.00000
  Er2 Er 0.66667 0.33333 0.75000 1.00000
  Pu1 Pu 0.66667 0.33333 0.25000 1.00000
  Pu2 Pu 0.33333 0.66667 0.75000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  O1 O 0.68760 0.66412 0.12433 1.00000
  O2 O 0.97652 0.31240 0.12433 1.00000
  O3 O 0.31240 0.97652 0.62433 1.00000
  O4 O 0.02348 0.68760 0.87567 1.00000
  O5 O 0.33588 0.31240 0.37567 1.00000
  O6 O 0.97652 0.66412 0.37567 1.00000
  O7 O 0.66412 0.97652 0.87567 1.00000
  O8 O 0.68760 0.02348 0.37567 1.00000
  O9 O 0.02348 0.33588 0.62433 1.00000
  O10 O 0.33588 0.02348 0.12433 1.00000
  O11 O 0.66412 0.68760 0.62433 1.00000
  O12 O 0.31240 0.33588 0.87567 1.00000
Get direct link