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Pm3(PrP2)2

Alexandria ALEX

Alex-ID: agm005690049 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(PrP2)2
Alex-ID
agm005690049
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.70
ų
Cell a
4.1280
Å
Cell b
7.1452
Å
Cell c
9.2721
Å
α angle
75.05
°
β angle
77.14
°
γ angle
73.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(PrP2)2
Pm
3.00 · 33.3%
Pr
2.00 · 22.2%
P
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-1.3781
eV/atom
Corrected total energy
-57.8618
eV
Raw total energy
-57.8618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
5.2940
Total magnetisation
0.3568
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Pr6P5 Pm6P5 Pr

Computed at

2023-06-27 23:07:09.389154

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: agm005690049).

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 agm005690049
data_agm005690049
_cell_length_a     4.12803
_cell_length_b     7.14516
_cell_length_c     9.27205
_cell_angle_alpha  75.05418
_cell_angle_beta   77.13787
_cell_angle_gamma  73.20976
_cell_volume       249.70262
_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 0.20468 0.40103 0.18962 1.00000
  Pm3 Pm 0.79532 0.59897 0.81038 1.00000
  Pr1 Pr 0.60300 0.18655 0.60744 1.00000
  Pr2 Pr 0.39700 0.81345 0.39256 1.00000
  P1 P 0.79813 0.10279 0.30095 1.00000
  P2 P 0.20187 0.89721 0.69905 1.00000
  P3 P 0.39898 0.30198 0.90007 1.00000
  P4 P 0.60102 0.69802 0.09993 1.00000
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