Navigation

HEAS Data Platform · Materials Science Database

Ac(GaBr2)4

Alexandria ALEX

Alex-ID: agm097400784 · Space group: P1 (#1)

Basic Information

Formula
Ac(GaBr2)4
Alex-ID
agm097400784
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
508.88
ų
Cell a
7.3572
Å
Cell b
8.5734
Å
Cell c
10.4229
Å
α angle
63.78
°
β angle
62.61
°
γ angle
89.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(GaBr2)4
Ac
1.00 · 7.7%
Ga
4.00 · 30.8%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1185
eV/atom
Formation energy
-0.9567
eV/atom
Corrected total energy
-42.0461
eV
Raw total energy
-42.0461
eV

Electronic Structure

Indirect band gap
0.2710
eV
Direct band gap
0.4166
eV
DOS at Fermi level
1.3859
Total magnetisation
1.0419
μB

Additional Information

Prototype ID

AB4C8_339_spg2

Decomposition

GaBr GaBr2 AcBr3

Computed at

2025-06-21 17:01:05

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: agm097400784).

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 agm097400784
data_agm097400784
_cell_length_a     7.35723
_cell_length_b     8.57337
_cell_length_c     10.42292
_cell_angle_alpha  63.77532
_cell_angle_beta   62.60917
_cell_angle_gamma  89.11390
_cell_volume       508.87953
_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
  Ac1 Ac 0.48060 0.05907 0.04134 1.00000
  Ga1 Ga 0.02486 0.99981 0.98353 1.00000
  Ga2 Ga 0.12125 0.51165 0.00243 1.00000
  Ga3 Ga 0.29495 0.52238 0.53290 1.00000
  Ga4 Ga 0.87161 0.87978 0.52508 1.00000
  Br1 Br 0.40359 0.92673 0.82695 1.00000
  Br2 Br 0.45793 0.40890 0.79105 1.00000
  Br3 Br 0.21197 0.19665 0.27304 1.00000
  Br4 Br 0.10781 0.73410 0.30430 1.00000
  Br5 Br 0.95731 0.17145 0.74035 1.00000
  Br6 Br 0.07203 0.69292 0.70443 1.00000
  Br7 Br 0.71633 0.73910 0.12636 1.00000
  Br8 Br 0.77976 0.15746 0.14824 1.00000
Get direct link