Navigation

HEAS Data Platform · Materials Science Database

Pr4Tm2Al

Alexandria ALEX

Alex-ID: agm016341864 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr4Tm2Al
Alex-ID
agm016341864
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
219.96
ų
Cell a
17.2229
Å
Cell b
17.2229
Å
Cell c
17.2229
Å
α angle
168.02
°
β angle
168.02
°
γ angle
16.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Tm2Al
Pr
4.00 · 57.1%
Tm
2.00 · 28.6%
Al
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
-0.1001
eV/atom
Corrected total energy
-32.5252
eV
Raw total energy
-32.5252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4142
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C4_2510_spg71

Decomposition

Tm2Al Pr

Computed at

2025-06-08 20:02:40

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: agm016341864).

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 agm016341864
data_agm016341864
_cell_length_a     17.22290
_cell_length_b     17.22290
_cell_length_c     17.22290
_cell_angle_alpha  168.02401
_cell_angle_beta   168.02401
_cell_angle_gamma  16.96773
_cell_volume       219.95623
_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 0.71036 0.71036 0.00000 1.00000
  Pr2 Pr 0.28964 0.28964 1.00000 1.00000
  Pr3 Pr 0.87081 0.87081 0.00000 1.00000
  Pr4 Pr 0.12919 0.12919 0.00000 1.00000
  Tm1 Tm 0.55320 0.55320 0.00000 1.00000
  Tm2 Tm 0.44680 0.44680 1.00000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
Get direct link