Navigation

HEAS Data Platform · Materials Science Database

Pm(PrTm3)2

Alexandria ALEX

Alex-ID: agm003482845 · Space group: C2/c (#15)

Basic Information

Formula
Pm(PrTm3)2
Alex-ID
agm003482845
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
579.41
ų
Cell a
6.5583
Å
Cell b
9.5349
Å
Cell c
9.5349
Å
α angle
95.40
°
β angle
81.59
°
γ angle
81.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(PrTm3)2
Pm
2.00 · 11.1%
Pr
4.00 · 22.2%
Tm
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1108
eV/atom
Formation energy
0.1068
eV/atom
Corrected total energy
-80.3718
eV
Raw total energy
-80.3718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
23.2967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_953_spg15

Decomposition

PrTm2 PmTm2

Computed at

2022-03-10 14:03:56.207251

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: agm003482845).

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 agm003482845
data_agm003482845
_cell_length_a     6.55835
_cell_length_b     9.53487
_cell_length_c     9.53487
_cell_angle_alpha  95.40162
_cell_angle_beta   81.58921
_cell_angle_gamma  81.58921
_cell_volume       579.40700
_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 0.25000 0.11939 0.88061 1.00000
  Pm2 Pm 0.75000 0.88061 0.11939 1.00000
  Pr1 Pr 0.12542 0.61496 0.67143 1.00000
  Pr2 Pr 0.37458 0.32857 0.38504 1.00000
  Pr3 Pr 0.87458 0.38504 0.32857 1.00000
  Pr4 Pr 0.62542 0.67143 0.61496 1.00000
  Tm1 Tm 0.49969 0.65633 0.27741 1.00000
  Tm2 Tm 0.00031 0.72259 0.34367 1.00000
  Tm3 Tm 0.50031 0.34367 0.72259 1.00000
  Tm4 Tm 0.99969 0.27741 0.65633 1.00000
  Tm5 Tm 0.73659 0.05575 0.46180 1.00000
  Tm6 Tm 0.76341 0.53820 0.94425 1.00000
  Tm7 Tm 0.26341 0.94425 0.53820 1.00000
  Tm8 Tm 0.23659 0.46180 0.05575 1.00000
  Tm9 Tm 0.31727 0.78057 0.95564 1.00000
  Tm10 Tm 0.18273 0.04436 0.21943 1.00000
  Tm11 Tm 0.68273 0.21943 0.04436 1.00000
  Tm12 Tm 0.81727 0.95564 0.78057 1.00000
Get direct link