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PmPrTm5

Alexandria ALEX

Alex-ID: agm005758219 · Space group: C2/c (#15)

Basic Information

Formula
PmPrTm5
Alex-ID
agm005758219
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
451.09
ų
Cell a
6.7156
Å
Cell b
6.7156
Å
Cell c
13.7584
Å
α angle
61.10
°
β angle
61.10
°
γ angle
61.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPrTm5
Pm
2.00 · 14.3%
Pr
2.00 · 14.3%
Tm
10.00 · 71.4%

Energy & Stability

Energy above hull
0.2058
eV/atom
Formation energy
0.2014
eV/atom
Corrected total energy
-60.9647
eV
Raw total energy
-60.9647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
18.5668
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_370_spg15

Decomposition

PmTm8 PrTm2 PmTm2

Computed at

2023-07-14 23:59:13.067769

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: agm005758219).

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 agm005758219
data_agm005758219
_cell_length_a     6.71560
_cell_length_b     6.71560
_cell_length_c     13.75841
_cell_angle_alpha  61.10300
_cell_angle_beta   61.10299
_cell_angle_gamma  61.55014
_cell_volume       451.09067
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.72504 0.27496 0.75000 1.00000
  Pr2 Pr 0.27496 0.72504 0.25000 1.00000
  Tm1 Tm 0.17535 0.39174 0.74491 1.00000
  Tm2 Tm 0.63279 0.70361 0.50249 1.00000
  Tm3 Tm 0.39174 0.17535 0.24491 1.00000
  Tm4 Tm 0.15922 0.84078 0.75000 1.00000
  Tm5 Tm 0.29639 0.36721 0.99751 1.00000
  Tm6 Tm 0.70361 0.63279 0.00249 1.00000
  Tm7 Tm 0.84078 0.15922 0.25000 1.00000
  Tm8 Tm 0.60826 0.82465 0.75509 1.00000
  Tm9 Tm 0.36721 0.29639 0.49751 1.00000
  Tm10 Tm 0.82465 0.60826 0.25509 1.00000
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