Navigation

HEAS Data Platform · Materials Science Database

GaHg14I

Alexandria ALEX

Alex-ID: agm005753033 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
GaHg14I
Alex-ID
agm005753033
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
482.71
ų
Cell a
6.4560
Å
Cell b
7.5929
Å
Cell c
10.8794
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaHg14I
Ga
1.00 · 6.3%
Hg
14.00 · 87.5%
I
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
0.0385
eV/atom
Corrected total energy
-9.0169
eV
Raw total energy
-9.0169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0581
eV
DOS at Fermi level
1.4808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_11_spg38

Decomposition

Ga2I3 Ga Hg

Computed at

2023-07-18 19:14:06.833550

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: agm005753033).

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 agm005753033
data_agm005753033
_cell_length_a     6.45600
_cell_length_b     7.59289
_cell_length_c     10.87938
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.15917
_cell_volume       482.70918
_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
  Ga1 Ga 0.63220 0.26439 0.50000 1.00000
  Hg1 Hg 0.19778 0.39557 1.00000 1.00000
  Hg2 Hg 0.70387 0.40774 1.00000 1.00000
  Hg3 Hg 0.69410 0.87794 0.50000 1.00000
  Hg4 Hg 0.68153 0.85047 0.00000 1.00000
  Hg5 Hg 0.18384 0.87794 0.50000 1.00000
  Hg6 Hg 0.16894 0.85047 0.00000 1.00000
  Hg7 Hg 0.82506 0.14043 0.76739 1.00000
  Hg8 Hg 0.82506 0.14043 0.23261 1.00000
  Hg9 Hg 0.31537 0.14043 0.76739 1.00000
  Hg10 Hg 0.31537 0.14043 0.23261 1.00000
  Hg11 Hg 0.34607 0.69214 0.75292 1.00000
  Hg12 Hg 0.34607 0.69214 0.24708 1.00000
  Hg13 Hg 0.78754 0.57508 0.70486 1.00000
  Hg14 Hg 0.78754 0.57508 0.29514 1.00000
  I1 I 0.18965 0.37929 0.50000 1.00000
Get direct link