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Na3Cu6Sb5

Alexandria ALEX

Alex-ID: agm005707036 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Na3Cu6Sb5
Alex-ID
agm005707036
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
593.13
ų
Cell a
4.2034
Å
Cell b
11.6147
Å
Cell c
12.1490
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Cu6Sb5
Na
6.00 · 21.4%
Cu
12.00 · 42.9%
Sb
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0662
eV/atom
Formation energy
-0.0753
eV/atom
Corrected total energy
-101.1672
eV
Raw total energy
-101.1672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
7.8682
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_15_spg59

Decomposition

Na3(CuSb2)2 Sb Cu

Computed at

2023-06-30 15:43:04.769526

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: agm005707036).

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 agm005707036
data_agm005707036
_cell_length_a     4.20339
_cell_length_b     11.61473
_cell_length_c     12.14904
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       593.13030
_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 0.27685 0.65221 1.00000
  Na2 Na 0.50000 0.72315 0.15221 1.00000
  Na3 Na 0.50000 0.72315 0.84779 1.00000
  Na4 Na 0.00000 0.23993 0.00000 1.00000
  Na5 Na 0.50000 0.76007 0.50000 1.00000
  Na6 Na 0.00000 0.27685 0.34779 1.00000
  Cu1 Cu 0.00000 0.01524 0.84786 1.00000
  Cu2 Cu 0.50000 0.98476 0.65214 1.00000
  Cu3 Cu 0.50000 0.36391 0.81320 1.00000
  Cu4 Cu 0.50000 0.46729 0.00000 1.00000
  Cu5 Cu 0.00000 0.53271 0.50000 1.00000
  Cu6 Cu 0.00000 0.63609 0.68680 1.00000
  Cu7 Cu 0.00000 0.63609 0.31320 1.00000
  Cu8 Cu 0.50000 0.00778 0.00000 1.00000
  Cu9 Cu 0.00000 0.01524 0.15214 1.00000
  Cu10 Cu 0.50000 0.36391 0.18680 1.00000
  Cu11 Cu 0.00000 0.99222 0.50000 1.00000
  Cu12 Cu 0.50000 0.98476 0.34786 1.00000
  Sb1 Sb 0.00000 0.49438 0.86705 1.00000
  Sb2 Sb 0.00000 0.85929 0.68697 1.00000
  Sb3 Sb 0.00000 0.86136 0.00000 1.00000
  Sb4 Sb 0.50000 0.50562 0.63295 1.00000
  Sb5 Sb 0.50000 0.13864 0.50000 1.00000
  Sb6 Sb 0.00000 0.49438 0.13295 1.00000
  Sb7 Sb 0.50000 0.50562 0.36705 1.00000
  Sb8 Sb 0.00000 0.85929 0.31303 1.00000
  Sb9 Sb 0.50000 0.14071 0.81303 1.00000
  Sb10 Sb 0.50000 0.14071 0.18697 1.00000
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