Navigation

HEAS Data Platform · Materials Science Database

AlTc4As

Alexandria ALEX

Alex-ID: agm005484670 · Space group: F-43m (#216)

Basic Information

Formula
AlTc4As
Alex-ID
agm005484670
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
97.11
ų
Cell a
5.1594
Å
Cell b
5.1594
Å
Cell c
5.1594
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlTc4As
Al
1.00 · 16.7%
Tc
4.00 · 66.7%
As
1.00 · 16.7%

Energy & Stability

Energy above hull
0.6478
eV/atom
Formation energy
0.3629
eV/atom
Corrected total energy
-47.6816
eV
Raw total energy
-47.6816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.2630
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

AlTc2 Tc2As3 Tc

Computed at

2023-03-18 04:28:55.294788

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: agm005484670).

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 agm005484670
data_agm005484670
_cell_length_a     5.15938
_cell_length_b     5.15938
_cell_length_c     5.15938
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       97.11298
_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 0.75000 0.75000 0.75000 1.00000
  Tc1 Tc 0.87683 0.37439 0.37439 1.00000
  Tc2 Tc 0.37439 0.37439 0.87683 1.00000
  Tc3 Tc 0.37439 0.87683 0.37439 1.00000
  Tc4 Tc 0.37439 0.37439 0.37439 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
Get direct link