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Mg2TlH3

Alexandria ALEX

Alex-ID: agm071241881 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Mg2TlH3
Alex-ID
agm071241881
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
564.78
ų
Cell a
8.2659
Å
Cell b
8.2659
Å
Cell c
8.2659
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2TlH3
Mg
8.00 · 33.3%
Tl
4.00 · 16.7%
H
12.00 · 50.0%

Energy & Stability

Energy above hull
0.5599
eV/atom
Formation energy
0.3453
eV/atom
Corrected total energy
-52.8118
eV
Raw total energy
-52.8118
eV

Electronic Structure

Indirect band gap
0.1846
eV
Direct band gap
0.1846
eV
DOS at Fermi level
5.6623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_205_spg213

Decomposition

Mg2Tl Tl MgH2

Computed at

2024-10-14 12:11:54.910058

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: agm071241881).

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 agm071241881
data_agm071241881
_cell_length_a     8.26595
_cell_length_b     8.26595
_cell_length_c     8.26595
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       564.77820
_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 0.72317 0.72317 0.72317 1.00000
  Mg2 Mg 0.77683 0.27683 0.22317 1.00000
  Mg3 Mg 0.27683 0.22317 0.77683 1.00000
  Mg4 Mg 0.22317 0.77683 0.27683 1.00000
  Mg5 Mg 0.97317 0.47317 0.02683 1.00000
  Mg6 Mg 0.52683 0.52683 0.52683 1.00000
  Mg7 Mg 0.47317 0.02683 0.97317 1.00000
  Mg8 Mg 0.02683 0.97317 0.47317 1.00000
  Tl1 Tl 0.12500 0.12500 0.12500 1.00000
  Tl2 Tl 0.37500 0.87500 0.62500 1.00000
  Tl3 Tl 0.87500 0.62500 0.37500 1.00000
  Tl4 Tl 0.62500 0.37500 0.87500 1.00000
  H1 H 0.12500 0.75218 0.49782 1.00000
  H2 H 0.37500 0.24782 0.99782 1.00000
  H3 H 0.87500 0.25218 0.00218 1.00000
  H4 H 0.62500 0.74782 0.50218 1.00000
  H5 H 0.49782 0.12500 0.75218 1.00000
  H6 H 0.99782 0.37500 0.24782 1.00000
  H7 H 0.00218 0.87500 0.25218 1.00000
  H8 H 0.50218 0.62500 0.74782 1.00000
  H9 H 0.75218 0.49782 0.12500 1.00000
  H10 H 0.24782 0.99782 0.37500 1.00000
  H11 H 0.25218 0.00218 0.87500 1.00000
  H12 H 0.74782 0.50218 0.62500 1.00000
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