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NaCoOs2

Alexandria ALEX

Alex-ID: agm002863532 · Space group: I-42d (#122)

Basic Information

Formula
NaCoOs2
Alex-ID
agm002863532
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
128.87
ų
Cell a
7.3583
Å
Cell b
7.3583
Å
Cell c
5.7217
Å
α angle
49.98
°
β angle
49.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCoOs2
Co
2.00 · 25.0%
Os
4.00 · 50.0%
Na
2.00 · 25.0%

Energy & Stability

Energy above hull
1.1276
eV/atom
Formation energy
1.1276
eV/atom
Corrected total energy
-52.7835
eV
Raw total energy
-52.7835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1305
Total magnetisation
2.0692
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Na Co Os

Computed at

2023-03-26 07:53:49.924468

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: agm002863532).

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 agm002863532
data_agm002863532
_cell_length_a     7.35833
_cell_length_b     7.35833
_cell_length_c     5.72168
_cell_angle_alpha  49.98249
_cell_angle_beta   49.98249
_cell_angle_gamma  90.00000
_cell_volume       128.87322
_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
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.75000 0.25000 0.50000 1.00000
  Os1 Os 0.69026 0.12500 0.25000 1.00000
  Os2 Os 0.05974 0.62500 0.25000 1.00000
  Os3 Os 0.37500 0.30974 0.75000 1.00000
  Os4 Os 0.87500 0.94026 0.75000 1.00000
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
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