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LaTcH6

Alexandria ALEX

Alex-ID: agm005814432 · Space group: C2/c (#15)

Basic Information

Formula
LaTcH6
Alex-ID
agm005814432
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
155.83
ų
Cell a
4.4794
Å
Cell b
4.9392
Å
Cell c
8.1062
Å
α angle
101.45
°
β angle
90.00
°
γ angle
116.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTcH6
La
2.00 · 12.5%
Tc
2.00 · 12.5%
H
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1661
eV/atom
Formation energy
-0.2099
eV/atom
Corrected total energy
-72.8227
eV
Raw total energy
-72.8227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
2.9680
Total magnetisation
4.0035
μB

Additional Information

Prototype ID

ABC6_72_spg15

Decomposition

LaTcH4 H2

Computed at

2023-07-10 01:20:18.934239

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: agm005814432).

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 agm005814432
data_agm005814432
_cell_length_a     4.47935
_cell_length_b     4.93918
_cell_length_c     8.10624
_cell_angle_alpha  101.44744
_cell_angle_beta   90.00000
_cell_angle_gamma  116.96531
_cell_volume       155.83341
_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
  La1 La 0.32721 0.00000 0.25000 1.00000
  La2 La 0.67279 1.00000 0.75000 1.00000
  Tc1 Tc 0.00000 0.50000 0.50000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
  H1 H 0.89241 0.11351 0.39237 1.00000
  H2 H 0.22111 0.11351 0.89237 1.00000
  H3 H 0.17105 0.45484 0.68401 1.00000
  H4 H 0.28378 0.45484 0.18401 1.00000
  H5 H 0.10759 0.88649 0.60763 1.00000
  H6 H 0.77889 0.88649 0.10763 1.00000
  H7 H 0.57935 0.28373 0.54043 1.00000
  H8 H 0.70438 0.28373 0.04043 1.00000
  H9 H 0.82895 0.54516 0.31599 1.00000
  H10 H 0.71622 0.54516 0.81599 1.00000
  H11 H 0.42065 0.71627 0.45957 1.00000
  H12 H 0.29562 0.71627 0.95957 1.00000
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