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CaNd(CoO3)4

Alexandria ALEX

Alex-ID: agm005287730 · Space group: Amm2 (#38)

Basic Information

Formula
CaNd(CoO3)4
Alex-ID
agm005287730
Elements
4
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
210.27
ų
Cell a
5.2961
Å
Cell b
5.2961
Å
Cell c
7.4980
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNd(CoO3)4
Ca
1.00 · 5.6%
Nd
1.00 · 5.6%
Co
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3150
eV/atom
Formation energy
-1.4541
eV/atom
Corrected total energy
-120.9416
eV
Raw total energy
-105.0181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
8.9179
Total magnetisation
14.5946
μB

Additional Information

Prototype ID

ABC4D12_90_spg38

Decomposition

NdO2 Co3O4 CaO8 Ca2Co3O8

Computed at

2023-05-07 16:08:41.960310

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: agm005287730).

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 agm005287730
data_agm005287730
_cell_length_a     5.29611
_cell_length_b     5.29611
_cell_length_c     7.49797
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.12370
_cell_volume       210.26845
_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
  Ca1 Ca 0.50001 0.49999 0.50000 1.00000
  Nd1 Nd 0.00426 0.99574 0.00000 1.00000
  Co1 Co 0.00382 0.49470 0.74566 1.00000
  Co2 Co 0.00382 0.49470 0.25434 1.00000
  Co3 Co 0.50530 0.99618 0.25434 1.00000
  Co4 Co 0.50530 0.99618 0.74566 1.00000
  O1 O 0.75828 0.76052 0.75547 1.00000
  O2 O 0.23948 0.24172 0.75547 1.00000
  O3 O 0.23948 0.24172 0.24453 1.00000
  O4 O 0.75828 0.76052 0.24453 1.00000
  O5 O 0.24514 0.75486 0.77782 1.00000
  O6 O 0.73649 0.26351 0.72264 1.00000
  O7 O 0.73649 0.26351 0.27736 1.00000
  O8 O 0.24514 0.75486 0.22218 1.00000
  O9 O 0.97717 0.47189 0.00000 1.00000
  O10 O 0.03360 0.51966 0.50000 1.00000
  O11 O 0.52811 0.02283 0.00000 1.00000
  O12 O 0.48034 0.96640 0.50000 1.00000
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