Navigation

HEAS Data Platform · Materials Science Database

Pm2Pr7

Alexandria ALEX

Alex-ID: agm009089568 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Pr7
Alex-ID
agm009089568
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.41
ų
Cell a
8.2593
Å
Cell b
8.2593
Å
Cell c
8.2916
Å
α angle
72.53
°
β angle
72.53
°
γ angle
36.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr7
Pm
2.00 · 22.2%
Pr
7.00 · 77.8%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
0.0154
eV/atom
Corrected total energy
-42.8506
eV
Raw total energy
-42.8506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_158_spg12

Decomposition

Pm2Pr Pr

Computed at

2024-05-05 09:05:01.968601

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: agm009089568).

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 agm009089568
data_agm009089568
_cell_length_a     8.25927
_cell_length_b     8.25927
_cell_length_c     8.29162
_cell_angle_alpha  72.53102
_cell_angle_beta   72.53102
_cell_angle_gamma  36.93441
_cell_volume       322.40906
_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 0.77775 0.77775 0.33378 1.00000
  Pm2 Pm 0.22225 0.22225 0.66622 1.00000
  Pr1 Pr 0.66678 0.66678 0.00028 1.00000
  Pr2 Pr 0.33322 0.33322 0.99972 1.00000
  Pr3 Pr 0.55643 0.55643 0.66625 1.00000
  Pr4 Pr 0.44357 0.44357 0.33375 1.00000
  Pr5 Pr 0.88825 0.88825 0.66585 1.00000
  Pr6 Pr 0.11175 0.11175 0.33415 1.00000
  Pr7 Pr 0.00000 0.00000 0.00000 1.00000
Get direct link