Navigation

HEAS Data Platform · Materials Science Database

MgTl(CuH3)2

Alexandria ALEX

Alex-ID: agm007690273 · Space group: P-1 (#2)

Basic Information

Formula
MgTl(CuH3)2
Alex-ID
agm007690273
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
124.06
ų
Cell a
4.4023
Å
Cell b
4.8863
Å
Cell c
6.5850
Å
α angle
68.38
°
β angle
79.49
°
γ angle
70.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTl(CuH3)2
Mg
1.00 · 10.0%
Tl
1.00 · 10.0%
Cu
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1839
eV/atom
Formation energy
0.0666
eV/atom
Corrected total energy
-31.0534
eV
Raw total energy
-31.0534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_289_spg1

Decomposition

MgH6 Cu Tl

Computed at

2025-04-29 17:46:44

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: agm007690273).

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 agm007690273
data_agm007690273
_cell_length_a     4.40227
_cell_length_b     4.88625
_cell_length_c     6.58501
_cell_angle_alpha  68.37784
_cell_angle_beta   79.48987
_cell_angle_gamma  70.81195
_cell_volume       124.06129
_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 0.50001 0.50000 0.50000 1.00000
  Tl1 Tl 0.99999 0.00000 0.00000 1.00000
  Cu1 Cu 0.23333 0.10880 0.39545 1.00000
  Cu2 Cu 0.76667 0.89123 0.60455 1.00000
  H1 H 0.84439 0.18049 0.38000 1.00000
  H2 H 0.23929 0.45767 0.29393 1.00000
  H3 H 0.49868 0.10597 0.73415 1.00000
  H4 H 0.15562 0.81951 0.62001 1.00000
  H5 H 0.76071 0.54233 0.70608 1.00000
  H6 H 0.50132 0.89404 0.26585 1.00000
Get direct link