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Pa6Mn8Co

Alexandria ALEX

Alex-ID: agm072115295 · Space group: P-1 (#2)

Basic Information

Formula
Pa6Mn8Co
Alex-ID
agm072115295
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
252.14
ų
Cell a
6.1010
Å
Cell b
6.4416
Å
Cell c
6.4279
Å
α angle
92.99
°
β angle
91.26
°
γ angle
88.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa6Mn8Co
Pa
6.00 · 40.0%
Mn
8.00 · 53.3%
Co
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0967
eV/atom
Formation energy
-0.0565
eV/atom
Corrected total energy
-138.3202
eV
Raw total energy
-138.3202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5508
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB6C8_116_spg148

Decomposition

PaMn2 PaMn PaCo

Computed at

2024-10-06 19:49:21.786906

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: agm072115295).

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 agm072115295
data_agm072115295
_cell_length_a     6.10096
_cell_length_b     6.44155
_cell_length_c     6.42790
_cell_angle_alpha  92.99432
_cell_angle_beta   91.26274
_cell_angle_gamma  88.64361
_cell_volume       252.14382
_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
  Pa1 Pa 0.13952 0.31447 0.64840 1.00000
  Pa2 Pa 0.35005 0.90738 0.29440 1.00000
  Pa3 Pa 0.67999 0.61029 0.84817 1.00000
  Pa4 Pa 0.86048 0.68553 0.35160 1.00000
  Pa5 Pa 0.64995 0.09262 0.70560 1.00000
  Pa6 Pa 0.32001 0.38971 0.15183 1.00000
  Mn1 Mn 0.37367 0.66767 0.54662 1.00000
  Mn2 Mn 0.62633 0.33233 0.45338 1.00000
  Mn3 Mn 0.02713 0.85996 0.63828 1.00000
  Mn4 Mn 0.36693 0.95630 0.85694 1.00000
  Mn5 Mn 0.17444 0.61333 0.92867 1.00000
  Mn6 Mn 0.97287 0.14004 0.36172 1.00000
  Mn7 Mn 0.63307 0.04370 0.14306 1.00000
  Mn8 Mn 0.82556 0.38667 0.07133 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
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