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Pm6PrCo2

Alexandria ALEX

Alex-ID: agm005706959 · Space group: Immm (#71)

Basic Information

Formula
Pm6PrCo2
Alex-ID
agm005706959
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
514.30
ų
Cell a
8.7531
Å
Cell b
8.7531
Å
Cell c
8.7531
Å
α angle
108.86
°
β angle
106.36
°
γ angle
113.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6PrCo2
Pm
12.00 · 66.7%
Pr
2.00 · 11.1%
Co
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
0.0064
eV/atom
Corrected total energy
-94.9554
eV
Raw total energy
-94.9554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
20.9896
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C6_1464_spg71

Decomposition

Pm3Co Pr

Computed at

2023-07-06 22:01:33.957731

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: agm005706959).

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 agm005706959
data_agm005706959
_cell_length_a     8.75310
_cell_length_b     8.75310
_cell_length_c     8.75310
_cell_angle_alpha  108.85620
_cell_angle_beta   106.35600
_cell_angle_gamma  113.27853
_cell_volume       514.30397
_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 0.48251 0.29385 0.18867 1.00000
  Pm2 Pm 0.51749 0.70615 0.81133 1.00000
  Pm3 Pm 0.89482 0.70615 0.18867 1.00000
  Pm4 Pm 0.10518 0.29385 0.81133 1.00000
  Pm5 Pm 0.22112 0.76936 0.99048 1.00000
  Pm6 Pm 0.77888 0.23064 0.00952 1.00000
  Pm7 Pm 0.77888 0.76936 0.54825 1.00000
  Pm8 Pm 0.22112 0.23064 0.45175 1.00000
  Pm9 Pm 0.31622 0.00032 0.68410 1.00000
  Pm10 Pm 0.68378 0.99968 0.31590 1.00000
  Pm11 Pm 0.68378 0.36788 0.68410 1.00000
  Pm12 Pm 0.31622 0.63212 0.31590 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.38887 0.88887 1.00000
  Co2 Co 0.50000 0.61113 0.11113 1.00000
  Co3 Co 0.33733 1.00000 0.33733 1.00000
  Co4 Co 0.66267 0.00000 0.66267 1.00000
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