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LiMg2TcH6

Alexandria ALEX

Alex-ID: agm078913845 · Space group: R3 (#146)

Basic Information

Formula
LiMg2TcH6
Alex-ID
agm078913845
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
95.97
ų
Cell a
5.5971
Å
Cell b
5.5971
Å
Cell c
5.5971
Å
α angle
50.43
°
β angle
50.43
°
γ angle
50.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg2TcH6
Li
1.00 · 10.0%
Mg
2.00 · 20.0%
Tc
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0637
eV/atom
Formation energy
-0.3181
eV/atom
Corrected total energy
-38.0887
eV
Raw total energy
-38.0887
eV

Electronic Structure

Indirect band gap
1.8415
eV
Direct band gap
1.8532
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_235_spg1

Decomposition

Li3TcH8 Mg3TcH7 LiH Tc2H

Computed at

2025-05-27 02:49:15

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: agm078913845).

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 agm078913845
data_agm078913845
_cell_length_a     5.59709
_cell_length_b     5.59709
_cell_length_c     5.59709
_cell_angle_alpha  50.42863
_cell_angle_beta   50.42863
_cell_angle_gamma  50.42863
_cell_volume       95.97335
_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
  Li1 Li 0.50781 0.50781 0.50781 1.00000
  Mg1 Mg 0.97529 0.97529 0.97529 1.00000
  Mg2 Mg 0.78337 0.78337 0.78337 1.00000
  Tc1 Tc 0.15427 0.15427 0.15427 1.00000
  H1 H 0.94354 0.20771 0.53752 1.00000
  H2 H 0.20771 0.53752 0.94354 1.00000
  H3 H 0.53752 0.94354 0.20771 1.00000
  H4 H 0.33059 0.16156 0.75645 1.00000
  H5 H 0.16156 0.75645 0.33059 1.00000
  H6 H 0.75645 0.33059 0.16156 1.00000
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