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NaAgSb

Alexandria ALEX

Alex-ID: agm005594915 · Space group: P4/nmm (#129)

Basic Information

Formula
NaAgSb
Alex-ID
agm005594915
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
152.06
ų
Cell a
4.5004
Å
Cell b
4.5004
Å
Cell c
7.5080
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAgSb
Na
2.00 · 33.3%
Ag
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-0.2048
eV/atom
Corrected total energy
-17.8139
eV
Raw total energy
-17.8139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2765
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

NaAgSb

Computed at

2023-06-17 20:46:18.187864

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: agm005594915).

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 agm005594915
data_agm005594915
_cell_length_a     4.50036
_cell_length_b     4.50036
_cell_length_c     7.50801
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       152.06137
_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 0.75000 0.75000 0.33433 1.00000
  Na2 Na 0.25000 0.25000 0.66567 1.00000
  Ag1 Ag 0.25000 0.75000 0.00000 1.00000
  Ag2 Ag 0.75000 0.25000 0.00000 1.00000
  Sb1 Sb 0.25000 0.25000 0.23615 1.00000
  Sb2 Sb 0.75000 0.75000 0.76385 1.00000
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