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Pr6Mn2Co

Alexandria ALEX

Alex-ID: agm012723965 · Space group: C2/m (#12)

Basic Information

Formula
Pr6Mn2Co
Alex-ID
agm012723965
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.36
ų
Cell a
6.8916
Å
Cell b
6.8916
Å
Cell c
10.1623
Å
α angle
63.06
°
β angle
63.06
°
γ angle
38.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Mn2Co
Pr
6.00 · 66.7%
Mn
2.00 · 22.2%
Co
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1828
eV/atom
Formation energy
0.1661
eV/atom
Corrected total energy
-52.6719
eV
Raw total energy
-52.6719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
11.3633
Total magnetisation
4.3815
μB

Additional Information

Prototype ID

AB2C6_13_spg12

Decomposition

Pr4Co Pr Mn

Computed at

2024-06-24 11:45:29.820141

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: agm012723965).

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 agm012723965
data_agm012723965
_cell_length_a     6.89160
_cell_length_b     6.89160
_cell_length_c     10.16228
_cell_angle_alpha  63.05868
_cell_angle_beta   63.05868
_cell_angle_gamma  38.09775
_cell_volume       261.35769
_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
  Pr1 Pr 0.03642 0.03642 0.21135 1.00000
  Pr2 Pr 0.66520 0.66520 0.84655 1.00000
  Pr3 Pr 0.33480 0.33480 0.15345 1.00000
  Pr4 Pr 0.64933 0.64933 0.44319 1.00000
  Pr5 Pr 0.35067 0.35067 0.55681 1.00000
  Pr6 Pr 0.96358 0.96358 0.78865 1.00000
  Mn1 Mn 0.72168 0.72168 0.08208 1.00000
  Mn2 Mn 0.27832 0.27832 0.91792 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
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