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Na6ErSb4

Alexandria ALEX

Alex-ID: agm013124402 · Space group: P-6m2 (#187)

Basic Information

Formula
Na6ErSb4
Alex-ID
agm013124402
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
318.91
ų
Cell a
10.1848
Å
Cell b
10.1848
Å
Cell c
3.5500
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6ErSb4
Na
6.00 · 54.5%
Er
1.00 · 9.1%
Sb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-0.4785
eV/atom
Corrected total energy
-34.2304
eV
Raw total energy
-34.2304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_83_spg38

Decomposition

Na3Sb ErSb NaSb

Computed at

2024-05-30 04:09:11.999080

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: agm013124402).

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 agm013124402
data_agm013124402
_cell_length_a     10.18479
_cell_length_b     10.18479
_cell_length_c     3.55002
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       318.90818
_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 0.52760 0.47240 0.00000 1.00000
  Na2 Na 0.61471 0.80735 0.50000 1.00000
  Na3 Na 0.52760 0.05520 0.00000 1.00000
  Na4 Na 0.94480 0.47240 0.00000 1.00000
  Na5 Na 0.19265 0.38529 0.50000 1.00000
  Na6 Na 0.19265 0.80735 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.84753 0.15247 0.50000 1.00000
  Sb2 Sb 0.30494 0.15247 0.50000 1.00000
  Sb3 Sb 0.84753 0.69506 0.50000 1.00000
  Sb4 Sb 0.33333 0.66667 0.00000 1.00000
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