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Pm2Pr3PaP6

Alexandria ALEX

Alex-ID: agm038571925 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Pr3PaP6
Alex-ID
agm038571925
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.54
ų
Cell a
7.1547
Å
Cell b
7.1547
Å
Cell c
7.1641
Å
α angle
80.43
°
β angle
99.57
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr3PaP6
Pm
2.00 · 16.7%
Pr
3.00 · 25.0%
Pa
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5213
eV/atom
Corrected total energy
-84.0668
eV
Raw total energy
-84.0668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.8844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_594_spg8

Decomposition

Pm2Pr3PaP6

Computed at

2025-01-19 03:28:48

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: agm038571925).

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 agm038571925
data_agm038571925
_cell_length_a     7.15468
_cell_length_b     7.15468
_cell_length_c     7.16412
_cell_angle_alpha  80.43043
_cell_angle_beta   99.56957
_cell_angle_gamma  60.00507
_cell_volume       299.54453
_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 0.33392 0.33392 0.00000 1.00000
  Pm2 Pm 0.66608 0.66608 0.00000 1.00000
  Pr1 Pr 0.16904 0.16904 0.50000 1.00000
  Pr2 Pr 0.83096 0.83096 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  P1 P 0.40116 0.92062 0.23876 1.00000
  P2 P 0.24146 0.75854 0.76125 1.00000
  P3 P 0.59884 0.07938 0.76124 1.00000
  P4 P 0.07938 0.59884 0.23876 1.00000
  P5 P 0.75854 0.24146 0.23875 1.00000
  P6 P 0.92062 0.40116 0.76124 1.00000
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