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Mn7P6

Alexandria ALEX

Alex-ID: agm005515399 · Space group: R-3m (#166)

Basic Information

Formula
Mn7P6
Alex-ID
agm005515399
Elements
2
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
173.03
ų
Cell a
8.6322
Å
Cell b
8.6322
Å
Cell c
8.6322
Å
α angle
33.34
°
β angle
33.34
°
γ angle
33.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn7P6
P
6.00 · 46.2%
Mn
7.00 · 53.8%

Energy & Stability

Energy above hull
0.3788
eV/atom
Formation energy
-0.2053
eV/atom
Corrected total energy
-99.3154
eV
Raw total energy
-99.3154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9074
Total magnetisation
13.3255
μB

Additional Information

Prototype ID

A6B7_11_spg166

Decomposition

Mn2P MnP

Computed at

2023-06-02 08:20:21

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: agm005515399).

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 agm005515399
data_agm005515399
_cell_length_a     8.63218
_cell_length_b     8.63218
_cell_length_c     8.63218
_cell_angle_alpha  33.34256
_cell_angle_beta   33.34256
_cell_angle_gamma  33.34256
_cell_volume       173.02697
_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
  P1 P 0.09079 0.09079 0.09079 1.00000
  P2 P 0.90921 0.90921 0.90921 1.00000
  P3 P 0.18563 0.18563 0.18563 1.00000
  P4 P 0.81437 0.81437 0.81437 1.00000
  P5 P 0.33198 0.33198 0.33198 1.00000
  P6 P 0.66802 0.66802 0.66802 1.00000
  Mn1 Mn 0.57286 0.07694 0.57286 1.00000
  Mn2 Mn 0.57286 0.57286 0.07694 1.00000
  Mn3 Mn 0.07694 0.57286 0.57286 1.00000
  Mn4 Mn 0.42714 0.92306 0.42714 1.00000
  Mn5 Mn 0.92306 0.42714 0.42714 1.00000
  Mn6 Mn 0.42714 0.42714 0.92306 1.00000
  Mn7 Mn 0.50000 0.50000 0.50000 1.00000
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