Navigation

HEAS Data Platform · Materials Science Database

Pm(PrY)3

Alexandria ALEX

Alex-ID: agm005874565 · Space group: R-3 (#148)

Basic Information

Formula
Pm(PrY)3
Alex-ID
agm005874565
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
491.32
ų
Cell a
8.3450
Å
Cell b
8.3450
Å
Cell c
8.3450
Å
α angle
69.36
°
β angle
69.36
°
γ angle
69.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(PrY)3
Pm
2.00 · 14.3%
Pr
6.00 · 42.9%
Y
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1363
eV/atom
Formation energy
0.1290
eV/atom
Corrected total energy
-75.1778
eV
Raw total energy
-75.1778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
18.5188
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_413_spg148

Decomposition

PmPr3Y4 Pm2Pr Pr

Computed at

2023-08-06 21:31:29.601578

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: agm005874565).

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 agm005874565
data_agm005874565
_cell_length_a     8.34499
_cell_length_b     8.34499
_cell_length_c     8.34499
_cell_angle_alpha  69.35743
_cell_angle_beta   69.35743
_cell_angle_gamma  69.35743
_cell_volume       491.32001
_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 0.40852 0.40852 0.40852 1.00000
  Pm2 Pm 0.59148 0.59148 0.59148 1.00000
  Pr1 Pr 0.73344 0.16536 0.87268 1.00000
  Pr2 Pr 0.16536 0.87268 0.73344 1.00000
  Pr3 Pr 0.87268 0.73344 0.16536 1.00000
  Pr4 Pr 0.12732 0.26656 0.83464 1.00000
  Pr5 Pr 0.83464 0.12732 0.26656 1.00000
  Pr6 Pr 0.26656 0.83464 0.12732 1.00000
  Y1 Y 0.69200 0.55418 0.97802 1.00000
  Y2 Y 0.97802 0.69200 0.55418 1.00000
  Y3 Y 0.55418 0.97802 0.69200 1.00000
  Y4 Y 0.44582 0.02198 0.30800 1.00000
  Y5 Y 0.02198 0.30800 0.44582 1.00000
  Y6 Y 0.30800 0.44582 0.02198 1.00000
Get direct link