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Pm4Pr3Y5

Alexandria ALEX

Alex-ID: agm005694644 · Space group: P-1 (#2)

Basic Information

Formula
Pm4Pr3Y5
Alex-ID
agm005694644
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
406.74
ų
Cell a
7.2630
Å
Cell b
8.8977
Å
Cell c
9.5949
Å
α angle
90.17
°
β angle
40.99
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Pr3Y5
Pm
4.00 · 33.3%
Pr
3.00 · 25.0%
Y
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
0.0147
eV/atom
Corrected total energy
-65.4928
eV
Raw total energy
-65.4928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
16.9557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

Pm3PrY4 PmPr3Y4 Pm2Pr

Computed at

2023-06-29 13:50:13.817911

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: agm005694644).

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 agm005694644
data_agm005694644
_cell_length_a     7.26302
_cell_length_b     8.89774
_cell_length_c     9.59486
_cell_angle_alpha  90.17324
_cell_angle_beta   40.99296
_cell_angle_gamma  90.07325
_cell_volume       406.73788
_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 0.08275 0.16801 0.66802 1.00000
  Pm2 Pm 0.16857 0.83287 0.83176 1.00000
  Pm3 Pm 0.83143 0.16713 0.16824 1.00000
  Pm4 Pm 0.91725 0.83199 0.33198 1.00000
  Pr1 Pr 0.41700 0.83250 0.33302 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Pr3 Pr 0.58300 0.16750 0.66698 1.00000
  Y1 Y 0.66628 0.83164 0.83361 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.24946 0.50013 0.00075 1.00000
  Y4 Y 0.75054 0.49987 0.99925 1.00000
  Y5 Y 0.33372 0.16836 0.16639 1.00000
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