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NaCe(GaBr3)2

Alexandria ALEX

Alex-ID: agm004969652 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
NaCe(GaBr3)2
Alex-ID
agm004969652
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
678.12
ų
Cell a
7.5599
Å
Cell b
8.1563
Å
Cell c
11.0057
Å
α angle
90.00
°
β angle
87.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCe(GaBr3)2
Na
2.00 · 10.0%
Ce
2.00 · 10.0%
Ga
4.00 · 20.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-1.2434
eV/atom
Corrected total energy
-71.5651
eV
Raw total energy
-71.5650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
16.3760
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

NaGaBr3 CeBr3 Ga

Computed at

2022-07-27 08:44:42.268016

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: agm004969652).

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 agm004969652
data_agm004969652
_cell_length_a     7.55994
_cell_length_b     8.15633
_cell_length_c     11.00571
_cell_angle_alpha  90.00000
_cell_angle_beta   87.78608
_cell_angle_gamma  90.00000
_cell_volume       678.12057
_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 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.50000 1.00000
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.01500 0.91130 0.29095 1.00000
  Ga2 Ga 0.51500 0.58870 0.79095 1.00000
  Ga3 Ga 0.98500 0.08870 0.70905 1.00000
  Ga4 Ga 0.48500 0.41130 0.20905 1.00000
  Br1 Br 0.32696 0.67847 0.04489 1.00000
  Br2 Br 0.82696 0.82153 0.54489 1.00000
  Br3 Br 0.67304 0.32153 0.95511 1.00000
  Br4 Br 0.17304 0.17847 0.45511 1.00000
  Br5 Br 0.31926 0.70605 0.41708 1.00000
  Br6 Br 0.81926 0.79395 0.91708 1.00000
  Br7 Br 0.68074 0.29395 0.58292 1.00000
  Br8 Br 0.18074 0.20605 0.08292 1.00000
  Br9 Br 0.85814 0.55622 0.24740 1.00000
  Br10 Br 0.35814 0.94378 0.74740 1.00000
  Br11 Br 0.14186 0.44378 0.75260 1.00000
  Br12 Br 0.64186 0.05622 0.25260 1.00000
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