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PrMn5Co7

Alexandria ALEX

Alex-ID: agm005262985 · Space group: Imm2 (#44)

Basic Information

Formula
PrMn5Co7
Alex-ID
agm005262985
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
164.48
ų
Cell a
6.4091
Å
Cell b
6.4091
Å
Cell c
6.4091
Å
α angle
137.99
°
β angle
97.75
°
γ angle
97.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMn5Co7
Pr
1.00 · 7.7%
Mn
5.00 · 38.5%
Co
7.00 · 53.8%

Energy & Stability

Energy above hull
0.1221
eV/atom
Formation energy
0.1015
eV/atom
Corrected total energy
-99.1784
eV
Raw total energy
-99.1784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
18.6711
Total magnetisation
16.2876
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

Mn5Co Pr2MnCo16 PrCo

Computed at

2023-05-06 13:42:58.309823

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: agm005262985).

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 agm005262985
data_agm005262985
_cell_length_a     6.40914
_cell_length_b     6.40914
_cell_length_c     6.40914
_cell_angle_alpha  137.98999
_cell_angle_beta   97.75214
_cell_angle_gamma  97.01239
_cell_volume       164.48290
_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 0.00130 0.00000 0.00130 1.00000
  Mn1 Mn 0.49758 0.99396 0.99730 1.00000
  Mn2 Mn 0.49758 0.50028 0.50361 1.00000
  Mn3 Mn 0.00334 0.49972 0.99730 1.00000
  Mn4 Mn 0.00334 0.00604 0.50361 1.00000
  Mn5 Mn 0.76882 0.50000 0.26882 1.00000
  Co1 Co 0.35851 0.00000 0.35851 1.00000
  Co2 Co 0.63754 0.00000 0.63754 1.00000
  Co3 Co 0.64170 0.63908 0.00262 1.00000
  Co4 Co 0.36353 0.36092 0.00262 1.00000
  Co5 Co 0.22927 0.50000 0.72927 1.00000
  Co6 Co 0.23448 0.73573 0.49874 1.00000
  Co7 Co 0.76301 0.26427 0.49874 1.00000
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