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PrTm5

Alexandria ALEX

Alex-ID: agm010179693 · Space group: P2/m (#10)

Basic Information

Formula
PrTm5
Alex-ID
agm010179693
Elements
2
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
185.68
ų
Cell a
6.0961
Å
Cell b
3.5286
Å
Cell c
8.6318
Å
α angle
90.00
°
β angle
90.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTm5
Pr
1.00 · 16.7%
Tm
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
0.0280
eV/atom
Corrected total energy
-26.9734
eV
Raw total energy
-26.9734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
8.3662
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB5_99_spg65

Decomposition

PrTm15 PrTm2

Computed at

2025-04-16 17:28:15

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: agm010179693).

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 agm010179693
data_agm010179693
_cell_length_a     6.09611
_cell_length_b     3.52858
_cell_length_c     8.63182
_cell_angle_alpha  90.00000
_cell_angle_beta   90.13118
_cell_angle_gamma  90.00000
_cell_volume       185.67516
_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 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.33285 0.00000 0.33654 1.00000
  Tm3 Tm 0.16579 0.50000 0.66396 1.00000
  Tm4 Tm 0.83421 0.50000 0.33604 1.00000
  Tm5 Tm 0.66715 0.00000 0.66346 1.00000
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