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MgTlH

Alexandria ALEX

Alex-ID: agm075359059 · Space group: P1 (#1)

Basic Information

Formula
MgTlH
Alex-ID
agm075359059
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
625.04
ų
Cell a
3.2016
Å
Cell b
14.8784
Å
Cell c
15.1300
Å
α angle
119.25
°
β angle
95.84
°
γ angle
89.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTlH
Mg
6.00 · 33.3%
Tl
6.00 · 33.3%
H
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1796
eV/atom
Formation energy
0.0286
eV/atom
Corrected total energy
-42.6893
eV
Raw total energy
-42.6893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0747
eV
DOS at Fermi level
4.0269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_14659_spg169

Decomposition

Mg2Tl Tl MgH2

Computed at

2025-05-28 07:31:16

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: agm075359059).

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 agm075359059
data_agm075359059
_cell_length_a     3.20164
_cell_length_b     14.87841
_cell_length_c     15.13005
_cell_angle_alpha  119.24563
_cell_angle_beta   95.83529
_cell_angle_gamma  89.24519
_cell_volume       625.04392
_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 0.31118 0.44880 0.91744 1.00000
  Mg2 Mg 0.62159 0.46711 0.55399 1.00000
  Mg3 Mg 0.58617 0.08789 0.52630 1.00000
  Mg4 Mg 0.88802 0.60292 0.10421 1.00000
  Mg5 Mg 0.04584 0.50507 0.40217 1.00000
  Mg6 Mg 0.08033 0.89850 0.49504 1.00000
  Tl1 Tl 0.13526 0.27341 0.52806 1.00000
  Tl2 Tl 0.14883 0.24220 0.72766 1.00000
  Tl3 Tl 0.71088 0.46334 0.74835 1.00000
  Tl4 Tl 0.59592 0.71427 0.47929 1.00000
  Tl5 Tl 0.47114 0.76901 0.28603 1.00000
  Tl6 Tl 0.43834 0.52061 0.23398 1.00000
  H1 H 0.05271 0.00640 0.45214 1.00000
  H2 H 0.84723 0.45373 0.99664 1.00000
  H3 H 0.11456 0.54084 0.55006 1.00000
  H4 H 0.61134 0.98340 0.57050 1.00000
  H5 H 0.35008 0.59618 0.01975 1.00000
  H6 H 0.55433 0.42632 0.40837 1.00000
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