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Mg2TlH3

Alexandria ALEX

Alex-ID: agm074006698 · Space group: P1 (#1)

Basic Information

Formula
Mg2TlH3
Alex-ID
agm074006698
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
274.00
ų
Cell a
5.9395
Å
Cell b
7.5545
Å
Cell c
7.5895
Å
α angle
63.31
°
β angle
64.88
°
γ angle
74.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2TlH3
Mg
6.00 · 33.3%
Tl
3.00 · 16.7%
H
9.00 · 50.0%

Energy & Stability

Energy above hull
0.1701
eV/atom
Formation energy
-0.0445
eV/atom
Corrected total energy
-46.6255
eV
Raw total energy
-46.6255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1775
eV
DOS at Fermi level
2.5108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6976_spg1

Decomposition

Mg2Tl Tl MgH2

Computed at

2025-05-26 21:29:13

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: agm074006698).

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 agm074006698
data_agm074006698
_cell_length_a     5.93950
_cell_length_b     7.55448
_cell_length_c     7.58948
_cell_angle_alpha  63.31314
_cell_angle_beta   64.88418
_cell_angle_gamma  74.04575
_cell_volume       273.99713
_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 0.39667 0.16422 0.91910 1.00000
  Mg2 Mg 0.76065 0.09144 0.54258 1.00000
  Mg3 Mg 0.92834 0.71066 0.37318 1.00000
  Mg4 Mg 0.58246 0.73629 0.12909 1.00000
  Mg5 Mg 0.30348 0.93416 0.46029 1.00000
  Mg6 Mg 0.24826 0.31783 0.50527 1.00000
  Tl1 Tl 0.73698 0.36322 0.96668 1.00000
  Tl2 Tl 0.03289 0.97066 0.90397 1.00000
  Tl3 Tl 0.17069 0.55340 0.93965 1.00000
  H1 H 0.52926 0.11870 0.40512 1.00000
  H2 H 0.97040 0.86334 0.49370 1.00000
  H3 H 0.57514 0.93435 0.83813 1.00000
  H4 H 0.57260 0.72561 0.43107 1.00000
  H5 H 0.07942 0.20809 0.39537 1.00000
  H6 H 0.92767 0.46046 0.60052 1.00000
  H7 H 0.51194 0.30421 0.60964 1.00000
  H8 H 0.31089 0.58236 0.30225 1.00000
  H9 H 0.36227 0.96099 0.18440 1.00000
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