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Na8ZrSb4

Alexandria ALEX

Alex-ID: agm097809877 · Space group: Pm (#6)

Basic Information

Formula
Na8ZrSb4
Alex-ID
agm097809877
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
409.32
ų
Cell a
5.0727
Å
Cell b
9.4619
Å
Cell c
8.9830
Å
α angle
108.31
°
β angle
90.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8ZrSb4
Na
8.00 · 61.5%
Zr
1.00 · 7.7%
Sb
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0628
eV/atom
Formation energy
-0.4093
eV/atom
Corrected total energy
-40.9108
eV
Raw total energy
-40.9108
eV

Electronic Structure

Indirect band gap
0.6085
eV
Direct band gap
0.7879
eV
DOS at Fermi level
-0.1861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1593_spg1

Decomposition

Na3Sb ZrSb2 ZrSb

Computed at

2025-06-17 01:05:03

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: agm097809877).

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 agm097809877
data_agm097809877
_cell_length_a     5.07269
_cell_length_b     9.46186
_cell_length_c     8.98303
_cell_angle_alpha  108.31472
_cell_angle_beta   90.03881
_cell_angle_gamma  90.00049
_cell_volume       409.31833
_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 0.73085 0.92529 0.19950 1.00000
  Na2 Na 0.73063 0.54506 0.33506 1.00000
  Na3 Na 0.73062 0.28582 0.53460 1.00000
  Na4 Na 0.73104 0.64937 0.71809 1.00000
  Na5 Na 0.23090 0.28374 0.16324 1.00000
  Na6 Na 0.23077 0.79745 0.58059 1.00000
  Na7 Na 0.23143 0.55115 0.90673 1.00000
  Na8 Na 0.23061 0.19251 0.69458 1.00000
  Zr1 Zr 0.73063 0.05088 0.87173 1.00000
  Sb1 Sb 0.23058 0.93726 0.96355 1.00000
  Sb2 Sb 0.73071 0.36108 0.96223 1.00000
  Sb3 Sb 0.23068 0.46349 0.52357 1.00000
  Sb4 Sb 0.73055 0.95691 0.54654 1.00000
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