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AlTcH6

Alexandria ALEX

Alex-ID: agm123742140 · Space group: P-1 (#2)

Basic Information

Formula
AlTcH6
Alex-ID
agm123742140
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
84.93
ų
Cell a
4.5489
Å
Cell b
4.3878
Å
Cell c
4.8092
Å
α angle
90.30
°
β angle
77.73
°
γ angle
65.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlTcH6
Al
1.00 · 12.5%
Tc
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3185
eV/atom
Formation energy
0.1709
eV/atom
Corrected total energy
-32.1825
eV
Raw total energy
-32.1825
eV

Electronic Structure

Indirect band gap
0.3621
eV
Direct band gap
0.6444
eV
DOS at Fermi level
0.0460
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC6_1115_spg12

Decomposition

AlTcH4 H2

Computed at

2025-06-25 20:10:54

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: agm123742140).

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 agm123742140
data_agm123742140
_cell_length_a     4.54890
_cell_length_b     4.38777
_cell_length_c     4.80918
_cell_angle_alpha  90.30266
_cell_angle_beta   77.72868
_cell_angle_gamma  65.57852
_cell_volume       84.93441
_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 0.00000 0.50000 0.50000 1.00000
  Tc1 Tc 0.00000 0.50000 0.00000 1.00000
  H1 H 0.99679 0.81143 0.24799 1.00000
  H2 H 0.00321 0.18857 0.75201 1.00000
  H3 H 0.30619 0.50021 0.69653 1.00000
  H4 H 0.69381 0.49979 0.30347 1.00000
  H5 H 0.29467 0.22692 0.18394 1.00000
  H6 H 0.70533 0.77308 0.81606 1.00000
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