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Na(CuSb3)4

Alexandria ALEX

Alex-ID: agm099516481 · Space group: P1 (#1)

Basic Information

Formula
Na(CuSb3)4
Alex-ID
agm099516481
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
457.92
ų
Cell a
5.3495
Å
Cell b
8.3359
Å
Cell c
10.3918
Å
α angle
97.28
°
β angle
87.36
°
γ angle
94.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(CuSb3)4
Na
1.00 · 5.9%
Cu
4.00 · 23.5%
Sb
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1611
eV/atom
Formation energy
0.1223
eV/atom
Corrected total energy
-65.3489
eV
Raw total energy
-65.3489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_596_spg1

Decomposition

Na3(CuSb2)2 Sb Cu

Computed at

2025-04-17 11:30:46

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: agm099516481).

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 agm099516481
data_agm099516481
_cell_length_a     5.34946
_cell_length_b     8.33591
_cell_length_c     10.39177
_cell_angle_alpha  97.27847
_cell_angle_beta   87.35823
_cell_angle_gamma  94.53211
_cell_volume       457.91940
_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 0.80365 0.33985 0.40606 1.00000
  Cu1 Cu 0.83675 0.01313 0.89460 1.00000
  Cu2 Cu 0.36510 0.52540 0.93420 1.00000
  Cu3 Cu 0.03547 0.93920 0.48437 1.00000
  Cu4 Cu 0.74689 0.69854 0.52059 1.00000
  Sb1 Sb 0.47362 0.21674 0.96903 1.00000
  Sb2 Sb 0.61662 0.78775 0.04458 1.00000
  Sb3 Sb 0.30469 0.20746 0.55642 1.00000
  Sb4 Sb 0.25318 0.67940 0.55974 1.00000
  Sb5 Sb 0.33929 0.96159 0.27063 1.00000
  Sb6 Sb 0.31375 0.48000 0.18785 1.00000
  Sb7 Sb 0.64552 0.98632 0.65074 1.00000
  Sb8 Sb 0.69156 0.52336 0.72591 1.00000
  Sb9 Sb 0.02275 0.14837 0.13599 1.00000
  Sb10 Sb 0.89719 0.70601 0.27147 1.00000
  Sb11 Sb 0.05061 0.28913 0.80366 1.00000
  Sb12 Sb 0.10336 0.74776 0.83416 1.00000
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