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ThAl2Cr3

Alexandria ALEX

Alex-ID: agm034207424 · Space group: Cmmm (#65)

Basic Information

Formula
ThAl2Cr3
Alex-ID
agm034207424
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
103.66
ų
Cell a
5.3279
Å
Cell b
5.3279
Å
Cell c
4.1127
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAl2Cr3
Th
1.00 · 16.7%
Al
2.00 · 33.3%
Cr
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1788
eV/atom
Formation energy
-0.0454
eV/atom
Corrected total energy
-44.0558
eV
Raw total energy
-44.0558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
6.6237
Total magnetisation
2.5741
μB

Additional Information

Prototype ID

AB2C3_489_spg12

Decomposition

ThAl2 Cr

Computed at

2024-09-13 13:55:48.229337

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: agm034207424).

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 agm034207424
data_agm034207424
_cell_length_a     5.32794
_cell_length_b     5.32794
_cell_length_c     4.11272
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.39250
_cell_volume       103.65720
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Cr1 Cr 0.65234 0.34766 0.00000 1.00000
  Cr2 Cr 0.34766 0.65234 0.00000 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
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