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Tm2Al3Cr

Alexandria ALEX

Alex-ID: agm005848890 · Space group: R-3m (#166)

Basic Information

Formula
Tm2Al3Cr
Alex-ID
agm005848890
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
116.39
ų
Cell a
5.5203
Å
Cell b
5.5203
Å
Cell c
5.4412
Å
α angle
90.00
°
β angle
120.49
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Al3Cr
Tm
2.00 · 33.3%
Al
3.00 · 50.0%
Cr
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-0.3471
eV/atom
Corrected total energy
-31.8857
eV
Raw total energy
-31.8857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
3.7022
Total magnetisation
2.5055
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

TmAl2 TmAl Cr

Computed at

2023-08-26 17:39:47.709078

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: agm005848890).

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 agm005848890
data_agm005848890
_cell_length_a     5.52034
_cell_length_b     5.52034
_cell_length_c     5.44117
_cell_angle_alpha  90.00061
_cell_angle_beta   120.48724
_cell_angle_gamma  119.99466
_cell_volume       116.38709
_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
  Tm1 Tm 0.74632 0.37301 0.11933 1.00000
  Tm2 Tm 0.25368 0.62699 0.88067 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
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