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Pm2Pr7Co3

Alexandria ALEX

Alex-ID: agm101458486 · Space group: P1 (#1)

Basic Information

Formula
Pm2Pr7Co3
Alex-ID
agm101458486
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
350.58
ų
Cell a
6.4743
Å
Cell b
6.4216
Å
Cell c
11.4916
Å
α angle
73.66
°
β angle
64.07
°
γ angle
54.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr7Co3
Pm
2.00 · 16.7%
Pr
7.00 · 58.3%
Co
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
0.0265
eV/atom
Corrected total energy
-64.0420
eV
Raw total energy
-64.0420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0277
eV
DOS at Fermi level
14.6526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_779_spg1

Decomposition

PmPrCo2 Pr PmCo

Computed at

2025-05-16 01:08:00

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: agm101458486).

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 agm101458486
data_agm101458486
_cell_length_a     6.47430
_cell_length_b     6.42157
_cell_length_c     11.49161
_cell_angle_alpha  73.65540
_cell_angle_beta   64.06561
_cell_angle_gamma  54.74576
_cell_volume       350.58035
_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 0.29296 0.26300 0.98775 1.00000
  Pm2 Pm 0.58040 0.57574 0.05577 1.00000
  Pr1 Pr 0.50190 0.72481 0.45442 1.00000
  Pr2 Pr 0.42169 0.18240 0.65635 1.00000
  Pr3 Pr 0.99088 0.82797 0.79248 1.00000
  Pr4 Pr 0.72996 0.49078 0.73112 1.00000
  Pr5 Pr 0.81799 0.89905 0.12517 1.00000
  Pr6 Pr 0.20273 0.42211 0.37634 1.00000
  Pr7 Pr 0.96136 0.10000 0.31198 1.00000
  Co1 Co 0.05262 0.12198 0.90797 1.00000
  Co2 Co 0.94965 0.14695 0.54195 1.00000
  Co3 Co 0.99786 0.74521 0.55869 1.00000
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