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Pr(Tm2Al)2

Alexandria ALEX

Alex-ID: agm006019804 · Space group: R-3m (#166)

Basic Information

Formula
Pr(Tm2Al)2
Alex-ID
agm006019804
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
187.42
ų
Cell a
5.2863
Å
Cell b
5.2863
Å
Cell c
8.3238
Å
α angle
71.49
°
β angle
71.49
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Tm2Al)2
Pr
1.00 · 14.3%
Tm
4.00 · 57.1%
Al
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-0.2027
eV/atom
Corrected total energy
-31.5798
eV
Raw total energy
-31.5798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5940
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_27_spg166

Decomposition

Tm2Al Pr

Computed at

2023-08-28 20:00:20

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: agm006019804).

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 agm006019804
data_agm006019804
_cell_length_a     5.28632
_cell_length_b     5.28632
_cell_length_c     8.32384
_cell_angle_alpha  71.48577
_cell_angle_beta   71.48575
_cell_angle_gamma  60.00000
_cell_volume       187.41685
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.84540 0.84540 0.46381 1.00000
  Tm2 Tm 0.15460 0.15460 0.53619 1.00000
  Tm3 Tm 0.57832 0.57832 0.26504 1.00000
  Tm4 Tm 0.42168 0.42168 0.73496 1.00000
  Al1 Al 0.71780 0.71780 0.84659 1.00000
  Al2 Al 0.28220 0.28220 0.15341 1.00000
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