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Pm3(Pr4Y)2

Alexandria ALEX

Alex-ID: agm005604200 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(Pr4Y)2
Alex-ID
agm005604200
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
463.00
ų
Cell a
6.2716
Å
Cell b
8.9812
Å
Cell c
8.9812
Å
α angle
83.87
°
β angle
73.10
°
γ angle
73.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(Pr4Y)2
Pm
3.00 · 23.1%
Pr
8.00 · 61.5%
Y
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1588
eV/atom
Formation energy
0.1553
eV/atom
Corrected total energy
-63.4305
eV
Raw total energy
-63.4305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.1706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_185_spg12

Decomposition

PmPr3Y4 Pm2Pr Pr

Computed at

2023-06-16 15:31:10.708328

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: agm005604200).

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 agm005604200
data_agm005604200
_cell_length_a     6.27156
_cell_length_b     8.98117
_cell_length_c     8.98117
_cell_angle_alpha  83.87395
_cell_angle_beta   73.10253
_cell_angle_gamma  73.10254
_cell_volume       462.99920
_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 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.24588 0.75412 1.00000
  Pm3 Pm 1.00000 0.75412 0.24588 1.00000
  Pr1 Pr 0.21239 0.55684 0.55684 1.00000
  Pr2 Pr 0.78761 0.44316 0.44316 1.00000
  Pr3 Pr 0.95003 0.15091 0.15091 1.00000
  Pr4 Pr 0.04997 0.84909 0.84909 1.00000
  Pr5 Pr 0.67175 0.57184 0.08346 1.00000
  Pr6 Pr 0.67175 0.08346 0.57184 1.00000
  Pr7 Pr 0.32825 0.91654 0.42816 1.00000
  Pr8 Pr 0.32825 0.42816 0.91654 1.00000
  Y1 Y 0.35595 0.28842 0.28842 1.00000
  Y2 Y 0.64405 0.71158 0.71158 1.00000
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