Navigation

HEAS Data Platform · Materials Science Database

Ba4TlGaI2

Alexandria ALEX

Alex-ID: agm004836637 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ba4TlGaI2
Alex-ID
agm004836637
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
362.64
ų
Cell a
4.6939
Å
Cell b
8.2651
Å
Cell c
9.7193
Å
α angle
105.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4TlGaI2
Ba
4.00 · 50.0%
Tl
1.00 · 12.5%
Ga
1.00 · 12.5%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0790
eV/atom
Formation energy
-0.8279
eV/atom
Corrected total energy
-22.8103
eV
Raw total energy
-22.8103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
6.5461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ba5(TlI)2 Ba5TlI4 Ba6GaI5 Ba2Ga2I

Computed at

2022-07-14 08:52:39.208440

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: agm004836637).

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 agm004836637
data_agm004836637
_cell_length_a     4.69392
_cell_length_b     8.26509
_cell_length_c     9.71927
_cell_angle_alpha  105.90091
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       362.63838
_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
  Ba1 Ba 0.50000 0.25120 0.23524 1.00000
  Ba2 Ba 0.50000 0.74880 0.76476 1.00000
  Ba3 Ba 0.00000 0.26248 0.77061 1.00000
  Ba4 Ba 0.00000 0.73752 0.22939 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.50000 1.00000
  I2 I 0.00000 0.50000 0.50000 1.00000
Get direct link