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Pm6PrY

Alexandria ALEX

Alex-ID: agm005759170 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pm6PrY
Alex-ID
agm005759170
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
275.11
ų
Cell a
5.1554
Å
Cell b
7.3050
Å
Cell c
7.3050
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6PrY
Pm
6.00 · 75.0%
Pr
1.00 · 12.5%
Y
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
0.0131
eV/atom
Corrected total energy
-39.6456
eV
Raw total energy
-39.6456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.8727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

Pm3PrY4 Pm5Y Pm2Pr

Computed at

2023-07-25 08:31:05.339865

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: agm005759170).

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 agm005759170
data_agm005759170
_cell_length_a     5.15536
_cell_length_b     7.30500
_cell_length_c     7.30500
_cell_angle_alpha  90.00239
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.10582
_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 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pm3 Pm 0.00000 0.25150 0.25150 1.00000
  Pm4 Pm 0.00000 0.74850 0.74850 1.00000
  Pm5 Pm 0.00000 0.74856 0.25144 1.00000
  Pm6 Pm 0.00000 0.25144 0.74856 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
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