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Na3MgFeCoO6

Alexandria ALEX

Alex-ID: agm010952845 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Na3MgFeCoO6
Alex-ID
agm010952845
Elements
5
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
127.03
ų
Cell a
5.2253
Å
Cell b
5.2253
Å
Cell c
5.6501
Å
α angle
81.07
°
β angle
98.93
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3MgFeCoO6
Na
3.00 · 25.0%
Mg
1.00 · 8.3%
Fe
1.00 · 8.3%
Co
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9264
eV/atom
Corrected total energy
-74.0047
eV
Raw total energy
-65.1839
eV

Electronic Structure

Indirect band gap
1.2616
eV
Direct band gap
1.3034
eV
DOS at Fermi level
-0.0019
Total magnetisation
5.9895
μB

Additional Information

Prototype ID

ABCD3E6_10_spg5

Decomposition

Na3MgFeCoO6

Computed at

2025-01-29 01:00:22

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: agm010952845).

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 agm010952845
data_agm010952845
_cell_length_a     5.22535
_cell_length_b     5.22535
_cell_length_c     5.65012
_cell_angle_alpha  81.07226
_cell_angle_beta   98.92774
_cell_angle_gamma  60.01652
_cell_volume       127.02994
_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
  Na1 Na 0.59036 0.59036 0.50000 1.00000
  Na2 Na 0.25918 0.25918 0.50000 1.00000
  Na3 Na 0.92222 0.92222 0.50000 1.00000
  Mg1 Mg 0.42447 0.42447 0.00000 1.00000
  Fe1 Fe 0.09091 0.09091 0.00000 1.00000
  Co1 Co 0.75736 0.75736 0.00000 1.00000
  O1 O 0.00181 0.50595 0.80514 1.00000
  O2 O 0.69930 0.13358 0.80256 1.00000
  O3 O 0.37442 0.83041 0.80256 1.00000
  O4 O 0.13358 0.69930 0.19744 1.00000
  O5 O 0.83041 0.37442 0.19744 1.00000
  O6 O 0.50595 0.00181 0.19486 1.00000
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