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MgTlGaI4

Alexandria ALEX

Alex-ID: agm005055052 · Space group: P2_1/m (#11)

Basic Information

Formula
MgTlGaI4
Alex-ID
agm005055052
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
593.90
ų
Cell a
7.8856
Å
Cell b
8.3594
Å
Cell c
9.4113
Å
α angle
90.00
°
β angle
106.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTlGaI4
Mg
2.00 · 14.3%
Tl
2.00 · 14.3%
Ga
2.00 · 14.3%
I
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.7000
eV/atom
Corrected total energy
-36.1811
eV
Raw total energy
-36.1811
eV

Electronic Structure

Indirect band gap
2.8785
eV
Direct band gap
2.9169
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

TlGaI3 TlI MgI2 Ga

Computed at

2022-07-15 13:07:54.246346

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: agm005055052).

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 agm005055052
data_agm005055052
_cell_length_a     7.88556
_cell_length_b     8.35944
_cell_length_c     9.41128
_cell_angle_alpha  90.00000
_cell_angle_beta   106.80156
_cell_angle_gamma  90.00000
_cell_volume       593.89790
_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
  Mg1 Mg 0.23731 0.75000 0.31799 1.00000
  Mg2 Mg 0.76269 0.25000 0.68201 1.00000
  Tl1 Tl 0.78449 0.75000 0.94904 1.00000
  Tl2 Tl 0.21551 0.25000 0.05096 1.00000
  Ga1 Ga 0.76490 0.75000 0.44566 1.00000
  Ga2 Ga 0.23510 0.25000 0.55434 1.00000
  I1 I 0.99659 0.50316 0.74059 1.00000
  I2 I 0.00341 0.00316 0.25941 1.00000
  I3 I 0.00341 0.49684 0.25941 1.00000
  I4 I 0.99659 0.99684 0.74059 1.00000
  I5 I 0.44742 0.75000 0.13298 1.00000
  I6 I 0.55258 0.25000 0.86702 1.00000
  I7 I 0.45417 0.75000 0.60199 1.00000
  I8 I 0.54583 0.25000 0.39801 1.00000
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