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Pr2Tm

Alexandria ALEX

Alex-ID: agm003294643 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Tm
Alex-ID
agm003294643
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.98
ų
Cell a
3.6964
Å
Cell b
8.6772
Å
Cell c
6.9024
Å
α angle
103.47
°
β angle
105.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Tm
Pr
4.00 · 66.7%
Tm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
0.0354
eV/atom
Corrected total energy
-27.8666
eV
Raw total energy
-27.8666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0307
eV
DOS at Fermi level
10.3873
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

PrTm2 Pr

Computed at

2022-01-17 08:26:42.511363

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: agm003294643).

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 agm003294643
data_agm003294643
_cell_length_a     3.69644
_cell_length_b     8.67723
_cell_length_c     6.90239
_cell_angle_alpha  103.46730
_cell_angle_beta   105.53133
_cell_angle_gamma  90.00000
_cell_volume       206.98336
_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 0.96936 0.70606 0.93872 1.00000
  Pr2 Pr 0.03064 0.29394 0.06128 1.00000
  Pr3 Pr 0.30740 0.35851 0.61480 1.00000
  Pr4 Pr 0.69260 0.64149 0.38520 1.00000
  Tm1 Tm 0.35927 0.97665 0.71853 1.00000
  Tm2 Tm 0.64073 0.02335 0.28147 1.00000
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