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Nd2CoO5

Alexandria ALEX

Alex-ID: agm006013379 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Nd2CoO5
Alex-ID
agm006013379
Elements
3
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
471.52
ų
Cell a
3.8978
Å
Cell b
10.7621
Å
Cell c
11.2405
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2CoO5
Nd
8.00 · 25.0%
Co
4.00 · 12.5%
O
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-2.8070
eV/atom
Corrected total energy
-255.6638
eV
Raw total energy
-234.1220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
10.1118
Total magnetisation
12.3853
μB

Additional Information

Prototype ID

AB2C5_71_spg62

Decomposition

Nd3CoO6 Co3O4 NdO2

Computed at

2023-09-03 00:28:42

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: agm006013379).

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 agm006013379
data_agm006013379
_cell_length_a     3.89775
_cell_length_b     10.76208
_cell_length_c     11.24048
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00020
_cell_volume       471.51519
_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 0.25000 0.63732 0.06141 1.00000
  Nd2 Nd 0.75000 0.36268 0.93859 1.00000
  Nd3 Nd 0.75000 0.86268 0.56141 1.00000
  Nd4 Nd 0.25000 0.13732 0.43859 1.00000
  Nd5 Nd 0.25000 0.09078 0.78060 1.00000
  Nd6 Nd 0.75000 0.90922 0.21940 1.00000
  Nd7 Nd 0.75000 0.40922 0.28060 1.00000
  Nd8 Nd 0.25000 0.59078 0.71940 1.00000
  Co1 Co 0.74999 0.80332 0.87270 1.00000
  Co2 Co 0.25001 0.19668 0.12730 1.00000
  Co3 Co 0.25000 0.69668 0.37270 1.00000
  Co4 Co 0.75000 0.30332 0.62730 1.00000
  O1 O 0.25001 0.75456 0.87499 1.00000
  O2 O 0.74999 0.24544 0.12501 1.00000
  O3 O 0.75000 0.74544 0.37499 1.00000
  O4 O 0.25000 0.25456 0.62501 1.00000
  O5 O 0.25000 0.54016 0.31678 1.00000
  O6 O 0.75000 0.45984 0.68322 1.00000
  O7 O 0.75000 0.95984 0.81678 1.00000
  O8 O 0.25000 0.04016 0.18322 1.00000
  O9 O 0.25000 0.71692 0.53220 1.00000
  O10 O 0.75000 0.28308 0.46780 1.00000
  O11 O 0.75000 0.78308 0.03220 1.00000
  O12 O 0.25000 0.21692 0.96780 1.00000
  O13 O 0.75000 0.71823 0.72808 1.00000
  O14 O 0.25000 0.28177 0.27192 1.00000
  O15 O 0.25000 0.78177 0.22808 1.00000
  O16 O 0.75000 0.21823 0.77192 1.00000
  O17 O 0.25000 0.98479 0.59881 1.00000
  O18 O 0.75000 0.01521 0.40119 1.00000
  O19 O 0.75000 0.51521 0.09881 1.00000
  O20 O 0.25000 0.48479 0.90119 1.00000
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