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Li3TcH3

Alexandria ALEX

Alex-ID: agm073028792 · Space group: Immm (#71)

Basic Information

Formula
Li3TcH3
Alex-ID
agm073028792
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
65.29
ų
Cell a
5.1575
Å
Cell b
5.1575
Å
Cell c
5.1575
Å
α angle
126.17
°
β angle
143.26
°
γ angle
66.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3TcH3
Li
3.00 · 42.9%
Tc
1.00 · 14.3%
H
3.00 · 42.9%

Energy & Stability

Energy above hull
0.4612
eV/atom
Formation energy
0.0501
eV/atom
Corrected total energy
-25.4762
eV
Raw total energy
-25.4762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
1.6520
Total magnetisation
-0.1752
μB

Additional Information

Prototype ID

AB3C3_2922_spg71

Decomposition

Tc LiH

Computed at

2024-10-28 22:36:05

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: agm073028792).

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 agm073028792
data_agm073028792
_cell_length_a     5.15747
_cell_length_b     5.15747
_cell_length_c     5.15747
_cell_angle_alpha  126.16988
_cell_angle_beta   143.26327
_cell_angle_gamma  66.94755
_cell_volume       65.29376
_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 0.77171 0.26454 0.50717 1.00000
  Li2 Li 0.24262 0.73546 0.50717 1.00000
  Li3 Li 0.50724 0.50000 0.00724 1.00000
  Tc1 Tc 0.00708 0.00000 0.00708 1.00000
  H1 H 0.50707 0.16525 0.67231 1.00000
  H2 H 0.50707 0.83475 0.34182 1.00000
  H3 H 0.00720 0.50000 0.50720 1.00000
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