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NaCaCo

Alexandria ALEX

Alex-ID: agm005659339 · Space group: R-3m (#166)

Basic Information

Formula
NaCaCo
Alex-ID
agm005659339
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
177.68
ų
Cell a
3.8758
Å
Cell b
3.8761
Å
Cell c
13.8372
Å
α angle
89.97
°
β angle
81.98
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCaCo
Na
2.00 · 33.3%
Ca
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
0.0214
eV/atom
Corrected total energy
-20.7613
eV
Raw total energy
-20.7613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
3.9874
Total magnetisation
1.9012
μB

Additional Information

Prototype ID

ABC_317_spg166

Decomposition

Na Ca Co

Computed at

2023-06-19 10:50:03.762359

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: agm005659339).

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 agm005659339
data_agm005659339
_cell_length_a     3.87577
_cell_length_b     3.87607
_cell_length_c     13.83722
_cell_angle_alpha  89.97418
_cell_angle_beta   81.97621
_cell_angle_gamma  60.00008
_cell_volume       177.67734
_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 0.57549 0.98173 0.67691 1.00000
  Na2 Na 0.75370 0.39460 0.90466 1.00000
  Ca1 Ca 0.06991 0.23578 0.43587 1.00000
  Ca2 Ca 0.26218 0.14023 0.14569 1.00000
  Co1 Co 0.83244 0.85482 0.29124 1.00000
  Co2 Co 0.49973 0.52118 0.29033 1.00000
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