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Pm3PrRu8

Alexandria ALEX

Alex-ID: agm050398940 · Space group: P3m1 (#156)

Basic Information

Formula
Pm3PrRu8
Alex-ID
agm050398940
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
224.34
ų
Cell a
5.3170
Å
Cell b
5.3170
Å
Cell c
9.1631
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3PrRu8
Pm
3.00 · 25.0%
Pr
1.00 · 8.3%
Ru
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-0.1731
eV/atom
Corrected total energy
-95.3197
eV
Raw total energy
-95.3197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.5527
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C8_30_spg156

Decomposition

PrRu2 PmRu2

Computed at

2024-12-11 23:19:19

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: agm050398940).

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 agm050398940
data_agm050398940
_cell_length_a     5.31699
_cell_length_b     5.31699
_cell_length_c     9.16311
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       224.33887
_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 0.66667 0.33333 0.43249 1.00000
  Pm2 Pm 0.66667 0.33333 0.06688 1.00000
  Pm3 Pm 0.00000 0.00000 0.93309 1.00000
  Pr1 Pr 0.00000 0.00000 0.56614 1.00000
  Ru1 Ru 0.33333 0.66667 0.49965 1.00000
  Ru2 Ru 0.33333 0.66667 0.00027 1.00000
  Ru3 Ru 0.50228 0.00455 0.75140 1.00000
  Ru4 Ru 0.50228 0.49772 0.75140 1.00000
  Ru5 Ru 0.99545 0.49772 0.75140 1.00000
  Ru6 Ru 0.16449 0.32899 0.24892 1.00000
  Ru7 Ru 0.16449 0.83551 0.24892 1.00000
  Ru8 Ru 0.67101 0.83551 0.24892 1.00000
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