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Pr5Tm

Alexandria ALEX

Alex-ID: agm018648317 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Tm
Alex-ID
agm018648317
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
422.90
ų
Cell a
9.7350
Å
Cell b
9.7350
Å
Cell c
10.4319
Å
α angle
57.65
°
β angle
122.35
°
γ angle
149.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Tm
Pr
10.00 · 83.3%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
0.0197
eV/atom
Corrected total energy
-56.5462
eV
Raw total energy
-56.5462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
17.6327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_104_spg74

Decomposition

PrTm2 Pr

Computed at

2025-04-15 08:23:12

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: agm018648317).

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 agm018648317
data_agm018648317
_cell_length_a     9.73500
_cell_length_b     9.73500
_cell_length_c     10.43194
_cell_angle_alpha  57.65130
_cell_angle_beta   122.34870
_cell_angle_gamma  149.04877
_cell_volume       422.89850
_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 0.08166 0.91834 0.96031 1.00000
  Pr2 Pr 0.91834 0.08166 0.03969 1.00000
  Pr3 Pr 0.58300 0.41700 0.70944 1.00000
  Pr4 Pr 0.41700 0.58300 0.29056 1.00000
  Pr5 Pr 0.75130 0.24870 0.62470 1.00000
  Pr6 Pr 0.24870 0.75130 0.37530 1.00000
  Pr7 Pr 0.91675 0.08325 0.54465 1.00000
  Pr8 Pr 0.08325 0.91675 0.45535 1.00000
  Pr9 Pr 0.74987 0.25013 0.12610 1.00000
  Pr10 Pr 0.25013 0.74987 0.87390 1.00000
  Tm1 Tm 0.41754 0.58246 0.79409 1.00000
  Tm2 Tm 0.58246 0.41754 0.20591 1.00000
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