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Pm3Pr5Rh

Alexandria ALEX

Alex-ID: agm072480002 · Space group: P1 (#1)

Basic Information

Formula
Pm3Pr5Rh
Alex-ID
agm072480002
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
294.31
ų
Cell a
6.7043
Å
Cell b
6.6676
Å
Cell c
6.6751
Å
α angle
95.40
°
β angle
84.92
°
γ angle
84.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Pr5Rh
Pm
3.00 · 33.3%
Pr
5.00 · 55.6%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
-0.1337
eV/atom
Corrected total energy
-46.7260
eV
Raw total energy
-46.7260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8989
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1206_spg1

Decomposition

Pm3Rh Pr

Computed at

2024-09-24 22:39:32.224634

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: agm072480002).

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 agm072480002
data_agm072480002
_cell_length_a     6.70429
_cell_length_b     6.66757
_cell_length_c     6.67512
_cell_angle_alpha  95.40495
_cell_angle_beta   84.92437
_cell_angle_gamma  84.59438
_cell_volume       294.30913
_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 0.92511 0.06876 0.41619 1.00000
  Pm2 Pm 0.03454 0.38270 0.99144 1.00000
  Pm3 Pm 0.84955 0.88658 0.91589 1.00000
  Pr1 Pr 0.11336 0.56819 0.49485 1.00000
  Pr2 Pr 0.42131 0.00186 0.60537 1.00000
  Pr3 Pr 0.53449 0.30734 0.17364 1.00000
  Pr4 Pr 0.34607 0.81085 0.09927 1.00000
  Pr5 Pr 0.61270 0.49473 0.67664 1.00000
  Rh1 Rh 0.73470 0.69219 0.29043 1.00000
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