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Na5Gd3Br12

Alexandria ALEX

Alex-ID: agm001252001 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Na5Gd3Br12
Alex-ID
agm001252001
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,542.93
ų
Cell a
14.8931
Å
Cell b
14.8931
Å
Cell c
14.8931
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Gd3Br12
Gd
12.00 · 15.0%
Na
20.00 · 25.0%
Br
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1439
eV/atom
Formation energy
-1.5267
eV/atom
Corrected total energy
-397.7874
eV
Raw total energy
-397.7873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
85.9687
Total magnetisation
82.4705
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

GdBr2 GdBr3 NaBr

Computed at

2021-07-04 20:28:56.669122

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: agm001252001).

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 agm001252001
data_agm001252001
_cell_length_a     14.89310
_cell_length_b     14.89310
_cell_length_c     14.89310
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2542.92665
_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
  Gd1 Gd 0.75000 0.37500 0.12500 1.00000
  Gd2 Gd 0.87500 0.75000 0.12500 1.00000
  Gd3 Gd 0.37500 0.75000 0.62500 1.00000
  Gd4 Gd 0.25000 0.12500 0.37500 1.00000
  Gd5 Gd 0.87500 0.12500 0.25000 1.00000
  Gd6 Gd 0.37500 0.62500 0.25000 1.00000
  Gd7 Gd 0.62500 0.37500 0.75000 1.00000
  Gd8 Gd 0.12500 0.87500 0.75000 1.00000
  Gd9 Gd 0.75000 0.87500 0.62500 1.00000
  Gd10 Gd 0.62500 0.25000 0.37500 1.00000
  Gd11 Gd 0.12500 0.25000 0.87500 1.00000
  Gd12 Gd 0.25000 0.62500 0.87500 1.00000
  Na1 Na 0.12500 0.37500 0.25000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.37500 0.25000 0.12500 1.00000
  Na5 Na 0.50000 0.00000 0.50000 1.00000
  Na6 Na 0.50000 0.50000 0.00000 1.00000
  Na7 Na 0.12500 0.75000 0.37500 1.00000
  Na8 Na 0.75000 0.12500 0.87500 1.00000
  Na9 Na 0.75000 0.62500 0.37500 1.00000
  Na10 Na 0.37500 0.12500 0.75000 1.00000
  Na11 Na 0.62500 0.87500 0.25000 1.00000
  Na12 Na 0.50000 0.50000 0.50000 1.00000
  Na13 Na 0.50000 0.00000 0.00000 1.00000
  Na14 Na 0.00000 0.00000 0.50000 1.00000
  Na15 Na 0.25000 0.37500 0.62500 1.00000
  Na16 Na 0.25000 0.87500 0.12500 1.00000
  Na17 Na 0.00000 0.50000 0.50000 1.00000
  Na18 Na 0.87500 0.25000 0.62500 1.00000
  Na19 Na 0.62500 0.75000 0.87500 1.00000
  Na20 Na 0.87500 0.62500 0.75000 1.00000
  Br1 Br 0.72482 0.13136 0.05025 1.00000
  Br2 Br 0.32543 0.55025 0.41889 1.00000
  Br3 Br 0.94975 0.36864 0.27518 1.00000
  Br4 Br 0.55025 0.22482 0.13136 1.00000
  Br5 Br 0.59346 0.72482 0.67457 1.00000
  Br6 Br 0.94975 0.58111 0.17457 1.00000
  Br7 Br 0.32543 0.77518 0.40654 1.00000
  Br8 Br 0.08111 0.90654 0.13136 1.00000
  Br9 Br 0.58111 0.94975 0.67457 1.00000
  Br10 Br 0.72482 0.59346 0.17457 1.00000
  Br11 Br 0.77518 0.44975 0.36864 1.00000
  Br12 Br 0.82543 0.91889 0.05025 1.00000
  Br13 Br 0.13136 0.72482 0.55025 1.00000
  Br14 Br 0.36864 0.41889 0.09346 1.00000
  Br15 Br 0.09346 0.91889 0.36864 1.00000
  Br16 Br 0.40654 0.13136 0.58111 1.00000
  Br17 Br 0.09346 0.17457 0.22482 1.00000
  Br18 Br 0.44975 0.67457 0.08111 1.00000
  Br19 Br 0.82543 0.90654 0.27518 1.00000
  Br20 Br 0.13136 0.40654 0.08111 1.00000
  Br21 Br 0.36864 0.94975 0.77518 1.00000
  Br22 Br 0.58111 0.63136 0.40654 1.00000
  Br23 Br 0.91889 0.82543 0.55025 1.00000
  Br24 Br 0.77518 0.32543 0.90654 1.00000
  Br25 Br 0.41889 0.36864 0.59346 1.00000
  Br26 Br 0.08111 0.17457 0.44975 1.00000
  Br27 Br 0.22482 0.67457 0.09346 1.00000
  Br28 Br 0.17457 0.09346 0.72482 1.00000
  Br29 Br 0.63136 0.05025 0.22482 1.00000
  Br30 Br 0.86864 0.59346 0.91889 1.00000
  Br31 Br 0.55025 0.32543 0.91889 1.00000
  Br32 Br 0.59346 0.86864 0.41889 1.00000
  Br33 Br 0.90654 0.82543 0.77518 1.00000
  Br34 Br 0.90654 0.08111 0.63136 1.00000
  Br35 Br 0.86864 0.27518 0.44975 1.00000
  Br36 Br 0.17457 0.08111 0.94975 1.00000
  Br37 Br 0.63136 0.58111 0.90654 1.00000
  Br38 Br 0.41889 0.05025 0.32543 1.00000
  Br39 Br 0.27518 0.40654 0.82543 1.00000
  Br40 Br 0.22482 0.55025 0.63136 1.00000
  Br41 Br 0.91889 0.09346 0.86864 1.00000
  Br42 Br 0.67457 0.22482 0.59346 1.00000
  Br43 Br 0.44975 0.77518 0.86864 1.00000
  Br44 Br 0.05025 0.41889 0.82543 1.00000
  Br45 Br 0.40654 0.27518 0.32543 1.00000
  Br46 Br 0.05025 0.63136 0.72482 1.00000
  Br47 Br 0.67457 0.44975 0.58111 1.00000
  Br48 Br 0.27518 0.86864 0.94975 1.00000
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