Navigation

HEAS Data Platform · Materials Science Database

Nd3Er(CoO3)4

Alexandria ALEX

Alex-ID: agm011673178 · Space group: Pm (#6)

Basic Information

Formula
Nd3Er(CoO3)4
Alex-ID
agm011673178
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
224.60
ų
Cell a
7.5643
Å
Cell b
5.3210
Å
Cell c
5.5841
Å
α angle
87.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Er(CoO3)4
Nd
3.00 · 15.0%
Er
1.00 · 5.0%
Co
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-2.5727
eV/atom
Corrected total energy
-158.3281
eV
Raw total energy
-142.4046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2162
eV
DOS at Fermi level
2.6610
Total magnetisation
3.9285
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

Nd3CoO6 NdO2 Co3O4 Er2O3

Computed at

2024-05-04 16:46:33.869086

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: agm011673178).

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 agm011673178
data_agm011673178
_cell_length_a     7.56428
_cell_length_b     5.32104
_cell_length_c     5.58412
_cell_angle_alpha  87.81199
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.59613
_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
  Nd1 Nd 0.50000 0.98434 0.06240 1.00000
  Nd2 Nd 0.00000 0.48719 0.44455 1.00000
  Nd3 Nd 0.00000 0.01507 0.93641 1.00000
  Er1 Er 0.50000 0.51736 0.56776 1.00000
  Co1 Co 0.74578 0.00168 0.50005 1.00000
  Co2 Co 0.25226 0.49871 0.00086 1.00000
  Co3 Co 0.25422 0.00168 0.50005 1.00000
  Co4 Co 0.74774 0.49871 0.00086 1.00000
  O1 O 0.79310 0.20046 0.20341 1.00000
  O2 O 0.21195 0.28764 0.69743 1.00000
  O3 O 0.29961 0.79266 0.79011 1.00000
  O4 O 0.69876 0.70599 0.31045 1.00000
  O5 O 0.70039 0.79266 0.79011 1.00000
  O6 O 0.30124 0.70599 0.31045 1.00000
  O7 O 0.20690 0.20046 0.20341 1.00000
  O8 O 0.78805 0.28764 0.69743 1.00000
  O9 O 0.50000 0.42116 0.97263 1.00000
  O10 O 0.50000 0.10739 0.48142 1.00000
  O11 O 0.00000 0.57621 0.01364 1.00000
  O12 O 0.00000 0.91699 0.51663 1.00000
Get direct link