NaGa6Sb7(TeBr3)8

Alexandria ALEX

Alex-ID: agm011098535 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

NaGa6Sb7(TeBr3)8

Alex-ID

agm011098535

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,775.27

Å³

Cell a

12.0951

Cell b

13.5134

Cell c

13.9186

α angle

111.22

β angle

114.33

γ angle

100.74

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaGa6Sb7(TeBr3)8

1.00 · 2.2%

6.00 · 13.0%

7.00 · 15.2%

8.00 · 17.4%

24.00 · 52.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.6327

eV/atom

Corrected total energy

-142.7249

Raw total energy

-142.7249

Electronic Structure

Indirect band gap

1.4725

Direct band gap

1.5472

DOS at Fermi level

-0.0007

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB6C7D8E24_5_spg1

Decomposition

NaGa6Sb7(TeBr3)8

Computed at

2025-02-07 01:53:37

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: agm011098535).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011098535
data_agm011098535
_cell_length_a     12.09510
_cell_length_b     13.51344
_cell_length_c     13.91860
_cell_angle_alpha  111.21850
_cell_angle_beta   114.33075
_cell_angle_gamma  100.74012
_cell_volume       1775.27259
_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 0.00022 0.44339 0.42248 1.00000
  Ga1 Ga 0.11755 0.40032 0.20685 1.00000
  Ga2 Ga 0.90197 0.59858 0.80419 1.00000
  Ga3 Ga 0.31759 0.08687 0.87930 1.00000
  Ga4 Ga 0.67705 0.91396 0.11848 1.00000
  Ga5 Ga 0.25322 0.41391 0.67219 1.00000
  Ga6 Ga 0.74720 0.59260 0.33150 1.00000
  Sb1 Sb 0.09188 0.81133 0.24893 1.00000
  Sb2 Sb 0.89577 0.18988 0.75024 1.00000
  Sb3 Sb 0.25348 0.16022 0.39290 1.00000
  Sb4 Sb 0.74869 0.84059 0.60557 1.00000
  Sb5 Sb 0.49577 0.99760 0.49813 1.00000
  Sb6 Sb 0.33601 0.94345 0.14830 1.00000
  Sb7 Sb 0.65098 0.04343 0.84345 1.00000
  Te1 Te 0.09394 0.95489 0.13881 1.00000
  Te2 Te 0.89919 0.04380 0.85966 1.00000
  Te3 Te 0.32090 0.78401 0.24326 1.00000
  Te4 Te 0.66465 0.20925 0.75541 1.00000
  Te5 Te 0.24384 0.00925 0.49590 1.00000
  Te6 Te 0.75089 0.99461 0.50367 1.00000
  Te7 Te 0.48922 0.15571 0.38597 1.00000
  Te8 Te 0.50810 0.83527 0.60904 1.00000
  Br1 Br 0.34285 0.91120 0.80183 1.00000
  Br2 Br 0.64870 0.08924 0.18431 1.00000
  Br3 Br 0.42716 0.36176 0.65040 1.00000
  Br4 Br 0.57018 0.64251 0.34939 1.00000
  Br5 Br 0.12793 0.58249 0.33305 1.00000
  Br6 Br 0.86846 0.40889 0.67461 1.00000
  Br7 Br 0.29252 0.12449 0.04923 1.00000
  Br8 Br 0.69488 0.86215 0.94422 1.00000
  Br9 Br 0.05184 0.26168 0.49546 1.00000
  Br10 Br 0.94547 0.74437 0.50554 1.00000
  Br11 Br 0.11858 0.07373 0.72676 1.00000
  Br12 Br 0.87859 0.93466 0.27514 1.00000
  Br13 Br 0.25997 0.58063 0.65248 1.00000
  Br14 Br 0.73007 0.42098 0.34435 1.00000
  Br15 Br 0.50211 0.23763 0.93436 1.00000
  Br16 Br 0.49747 0.76752 0.07753 1.00000
  Br17 Br 0.11203 0.39867 0.03537 1.00000
  Br18 Br 0.88997 0.60124 0.97116 1.00000
  Br19 Br 0.92444 0.26163 0.16078 1.00000
  Br20 Br 0.10917 0.73142 0.86880 1.00000
  Br21 Br 0.27344 0.42972 0.84968 1.00000
  Br22 Br 0.72825 0.57380 0.15293 1.00000
  Br23 Br 0.30426 0.37191 0.32145 1.00000
  Br24 Br 0.72751 0.64275 0.69292 1.00000

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