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Pm4Pr3Y8

Alexandria ALEX

Alex-ID: agm005705556 · Space group: R-3m (#166)

Basic Information

Formula
Pm4Pr3Y8
Alex-ID
agm005705556
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
515.48
ų
Cell a
7.0640
Å
Cell b
7.0640
Å
Cell c
12.6063
Å
α angle
73.73
°
β angle
73.73
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Pr3Y8
Pm
4.00 · 26.7%
Pr
3.00 · 20.0%
Y
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1458
eV/atom
Formation energy
0.1366
eV/atom
Corrected total energy
-83.0103
eV
Raw total energy
-83.0103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.0981
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

Pm(PrY3)2 Pm3PrY4 PmPr3Y4

Computed at

2023-06-29 19:29:42.979640

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: agm005705556).

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 agm005705556
data_agm005705556
_cell_length_a     7.06401
_cell_length_b     7.06401
_cell_length_c     12.60631
_cell_angle_alpha  73.72890
_cell_angle_beta   73.72890
_cell_angle_gamma  59.99997
_cell_volume       515.48117
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.33589 0.33589 0.99232 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pm4 Pm 0.66411 0.66411 0.00768 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.24611 0.24611 0.26168 1.00000
  Y2 Y 0.25060 0.75072 0.24796 1.00000
  Y3 Y 0.75072 0.75072 0.24796 1.00000
  Y4 Y 0.75072 0.25060 0.24796 1.00000
  Y5 Y 0.75389 0.75389 0.73832 1.00000
  Y6 Y 0.74940 0.24928 0.75204 1.00000
  Y7 Y 0.24928 0.24928 0.75204 1.00000
  Y8 Y 0.24928 0.74940 0.75204 1.00000
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