Navigation

HEAS Data Platform · Materials Science Database

ThAlCr

Alexandria ALEX

Alex-ID: agm002249673 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
ThAlCr
Alex-ID
agm002249673
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
124.71
ų
Cell a
4.3577
Å
Cell b
5.0501
Å
Cell c
6.2455
Å
α angle
102.29
°
β angle
111.20
°
γ angle
90.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAlCr
Cr
2.00 · 33.3%
Al
2.00 · 33.3%
Th
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1990
eV/atom
Formation energy
-0.0271
eV/atom
Corrected total energy
-41.7452
eV
Raw total energy
-41.7452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0450
eV
DOS at Fermi level
5.6098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

Th2Al ThAl2 Cr

Computed at

2018-09-03 09:57:14

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: agm002249673).

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 agm002249673
data_agm002249673
_cell_length_a     4.35773
_cell_length_b     5.05010
_cell_length_c     6.24554
_cell_angle_alpha  102.29341
_cell_angle_beta   111.20119
_cell_angle_gamma  90.20796
_cell_volume       124.71300
_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
  Cr1 Cr 0.22511 0.88521 0.41550 1.00000
  Cr2 Cr 0.77489 0.11479 0.58450 1.00000
  Al1 Al 0.58969 0.78809 0.16795 1.00000
  Al2 Al 0.41031 0.21191 0.83205 1.00000
  Th1 Th 0.87266 0.68731 0.74832 1.00000
  Th2 Th 0.12734 0.31269 0.25168 1.00000
Get direct link