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Pm4PrCo4

Alexandria ALEX

Alex-ID: agm003594800 · Space group: P4_2/n (#86)

Basic Information

Formula
Pm4PrCo4
Alex-ID
agm003594800
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
426.15
ų
Cell a
5.7433
Å
Cell b
8.6140
Å
Cell c
8.6140
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4PrCo4
Pm
8.00 · 44.4%
Pr
2.00 · 11.1%
Co
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1441
eV/atom
Formation energy
0.0395
eV/atom
Corrected total energy
-103.8513
eV
Raw total energy
-103.8513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
11.3875
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C4_177_spg86

Decomposition

Pr PmCo

Computed at

2022-04-04 17:03:24.478143

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: agm003594800).

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 agm003594800
data_agm003594800
_cell_length_a     5.74326
_cell_length_b     8.61395
_cell_length_c     8.61395
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       426.15076
_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 0.38267 0.30982 0.92501 1.00000
  Pm2 Pm 0.88267 0.57499 0.80982 1.00000
  Pm3 Pm 0.38267 0.69018 0.07499 1.00000
  Pm4 Pm 0.11733 0.19018 0.57499 1.00000
  Pm5 Pm 0.61733 0.92501 0.69018 1.00000
  Pm6 Pm 0.11733 0.80982 0.42501 1.00000
  Pm7 Pm 0.88267 0.42501 0.19018 1.00000
  Pm8 Pm 0.61733 0.07499 0.30982 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.63944 0.76580 0.36034 1.00000
  Co2 Co 0.63944 0.23420 0.63966 1.00000
  Co3 Co 0.13944 0.86034 0.73420 1.00000
  Co4 Co 0.86056 0.26580 0.86034 1.00000
  Co5 Co 0.86056 0.73420 0.13966 1.00000
  Co6 Co 0.36056 0.36034 0.23420 1.00000
  Co7 Co 0.36056 0.63966 0.76580 1.00000
  Co8 Co 0.13944 0.13966 0.26580 1.00000
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