Navigation

HEAS Data Platform · Materials Science Database

Pm3(Pr2Th)2

Alexandria ALEX

Alex-ID: agm005652732 · Space group: P-1 (#2)

Basic Information

Formula
Pm3(Pr2Th)2
Alex-ID
agm005652732
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
624.34
ų
Cell a
7.2213
Å
Cell b
8.6295
Å
Cell c
11.7589
Å
α angle
74.88
°
β angle
117.49
°
γ angle
101.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(Pr2Th)2
Pm
6.00 · 33.3%
Pr
8.00 · 44.4%
Th
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0738
eV/atom
Formation energy
0.0722
eV/atom
Corrected total energy
-95.1645
eV
Raw total energy
-95.1645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
25.6173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1087_spg2

Decomposition

Pm2Pr Pr Th

Computed at

2023-06-28 05:25:37.125753

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: agm005652732).

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 agm005652732
data_agm005652732
_cell_length_a     7.22128
_cell_length_b     8.62954
_cell_length_c     11.75888
_cell_angle_alpha  74.88287
_cell_angle_beta   117.49441
_cell_angle_gamma  101.91201
_cell_volume       624.34127
_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 0.91031 0.82877 0.26438 1.00000
  Pm2 Pm 0.41507 0.83420 0.94543 1.00000
  Pm3 Pm 0.08969 0.17123 0.73562 1.00000
  Pm4 Pm 0.58493 0.16580 0.05457 1.00000
  Pm5 Pm 0.24857 0.49827 0.49269 1.00000
  Pm6 Pm 0.75143 0.50173 0.50731 1.00000
  Pr1 Pr 0.40977 0.83025 0.27264 1.00000
  Pr2 Pr 0.91397 0.83128 0.94326 1.00000
  Pr3 Pr 0.59023 0.16975 0.72736 1.00000
  Pr4 Pr 0.08603 0.16872 0.05674 1.00000
  Pr5 Pr 0.83581 0.16094 0.39346 1.00000
  Pr6 Pr 0.50645 0.52409 0.83482 1.00000
  Pr7 Pr 0.16419 0.83906 0.60654 1.00000
  Pr8 Pr 0.49355 0.47591 0.16518 1.00000
  Th1 Th 0.33616 0.16092 0.39237 1.00000
  Th2 Th 0.00787 0.52643 0.84021 1.00000
  Th3 Th 0.66384 0.83908 0.60763 1.00000
  Th4 Th 0.99213 0.47357 0.15979 1.00000
Get direct link