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NaCoSb2Ru

Alexandria ALEX

Alex-ID: agm001490761 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NaCoSb2Ru
Alex-ID
agm001490761
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
132.17
ų
Cell a
5.0207
Å
Cell b
5.2434
Å
Cell c
5.0207
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCoSb2Ru
Na
1.00 · 20.0%
Sb
2.00 · 40.0%
Co
1.00 · 20.0%
Ru
1.00 · 20.0%

Energy & Stability

Energy above hull
1.0737
eV/atom
Formation energy
0.8301
eV/atom
Corrected total energy
-21.8127
eV
Raw total energy
-21.8127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
4.9652
Total magnetisation
1.8953
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Na3Sb Ru Co Sb2Ru

Computed at

2016-10-17 12:48:38

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: agm001490761).

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 agm001490761
data_agm001490761
_cell_length_a     5.02066
_cell_length_b     5.24337
_cell_length_c     5.02066
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       132.16970
_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 0.00000 0.50000 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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