Navigation

HEAS Data Platform · Materials Science Database

AlTcH5

Alexandria ALEX

Alex-ID: agm005779989 · Space group: C2/c (#15)

Basic Information

Formula
AlTcH5
Alex-ID
agm005779989
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
110.58
ų
Cell a
4.6010
Å
Cell b
4.6010
Å
Cell c
6.2024
Å
α angle
70.12
°
β angle
70.12
°
γ angle
98.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlTcH5
Al
2.00 · 14.3%
Tc
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1328
eV/atom
Formation energy
-0.0359
eV/atom
Corrected total energy
-61.1229
eV
Raw total energy
-61.1229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1891
eV
DOS at Fermi level
3.2681
Total magnetisation
0.5736
μB

Additional Information

Prototype ID

ABC5_609_spg15

Decomposition

AlTcH4 H2

Computed at

2023-07-10 00:44:45.281461

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: agm005779989).

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 agm005779989
data_agm005779989
_cell_length_a     4.60099
_cell_length_b     4.60099
_cell_length_c     6.20242
_cell_angle_alpha  70.12200
_cell_angle_beta   70.12201
_cell_angle_gamma  98.87857
_cell_volume       110.57774
_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
  Al1 Al 0.06382 0.43618 0.25000 1.00000
  Al2 Al 0.93618 0.56382 0.75000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.50000 1.00000
  H1 H 0.20354 0.15385 0.14696 1.00000
  H2 H 0.30576 0.79582 0.49314 1.00000
  H3 H 0.65385 0.70354 0.64696 1.00000
  H4 H 0.60987 0.89013 0.25000 1.00000
  H5 H 0.70418 0.19424 0.00686 1.00000
  H6 H 0.29582 0.80576 0.99314 1.00000
  H7 H 0.39013 0.10987 0.75000 1.00000
  H8 H 0.34615 0.29646 0.35304 1.00000
  H9 H 0.69424 0.20418 0.50686 1.00000
  H10 H 0.79646 0.84615 0.85304 1.00000
Get direct link