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Pm(PrY)2

Alexandria ALEX

Alex-ID: agm003386552 · Space group: Fddd (#70)

Basic Information

Formula
Pm(PrY)2
Alex-ID
agm003386552
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
379.86
ų
Cell a
6.6033
Å
Cell b
6.6033
Å
Cell c
11.9555
Å
α angle
95.33
°
β angle
95.33
°
γ angle
131.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(PrY)2
Pm
2.00 · 20.0%
Pr
4.00 · 40.0%
Y
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4500
eV/atom
Formation energy
0.4428
eV/atom
Corrected total energy
-50.0610
eV
Raw total energy
-50.0610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1397_spg70

Decomposition

PmPr3Y4 Pm2Pr Pr

Computed at

2022-02-12 02:23:38.185219

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: agm003386552).

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 agm003386552
data_agm003386552
_cell_length_a     6.60328
_cell_length_b     6.60328
_cell_length_c     11.95553
_cell_angle_alpha  95.33098
_cell_angle_beta   95.33098
_cell_angle_gamma  131.57263
_cell_volume       379.85542
_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 0.75000 0.25000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.12500 0.37500 0.75000 1.00000
  Pr2 Pr 0.62500 0.37500 0.25000 1.00000
  Pr3 Pr 0.62500 0.37500 0.75000 1.00000
  Pr4 Pr 0.62500 0.87500 0.25000 1.00000
  Y1 Y 0.41957 0.58043 0.50000 1.00000
  Y2 Y 0.16957 0.83043 0.00000 1.00000
  Y3 Y 0.08043 0.91957 0.50000 1.00000
  Y4 Y 0.83043 0.16957 0.00000 1.00000
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