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Pm6Pr3Y

Alexandria ALEX

Alex-ID: agm005952811 · Space group: C2/m (#12)

Basic Information

Formula
Pm6Pr3Y
Alex-ID
agm005952811
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.99
ų
Cell a
7.0903
Å
Cell b
12.9799
Å
Cell c
10.1211
Å
α angle
148.67
°
β angle
110.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Pr3Y
Pm
6.00 · 60.0%
Pr
3.00 · 30.0%
Y
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2658
eV/atom
Formation energy
0.2616
eV/atom
Corrected total energy
-46.7028
eV
Raw total energy
-46.7028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
16.8851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1302_spg12

Decomposition

Pm3PrY4 PmPr3Y4 Pm2Pr

Computed at

2023-09-23 17:31:47

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: agm005952811).

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 agm005952811
data_agm005952811
_cell_length_a     7.09030
_cell_length_b     12.97994
_cell_length_c     10.12107
_cell_angle_alpha  148.66776
_cell_angle_beta   110.50408
_cell_angle_gamma  90.00000
_cell_volume       357.98570
_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 0.32922 0.30265 0.11321 1.00000
  Pm2 Pm 0.21601 0.69735 0.88679 1.00000
  Pm3 Pm 0.67078 0.69735 0.88679 1.00000
  Pm4 Pm 0.78399 0.30265 0.11321 1.00000
  Pm5 Pm 0.17089 0.83514 0.34179 1.00000
  Pm6 Pm 0.82911 0.16486 0.65821 1.00000
  Pr1 Pr 0.69697 0.23279 0.39394 1.00000
  Pr2 Pr 0.30303 0.76721 0.60606 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
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