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Mn8P

Alexandria ALEX

Alex-ID: agm005504147 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn8P
Alex-ID
agm005504147
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
96.77
ų
Cell a
5.5395
Å
Cell b
5.5395
Å
Cell c
5.5395
Å
α angle
95.74
°
β angle
95.74
°
γ angle
143.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn8P
Mn
8.00 · 88.9%
P
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1176
eV/atom
Formation energy
-0.0512
eV/atom
Corrected total energy
-79.2276
eV
Raw total energy
-79.2276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
11.9109
Total magnetisation
0.6300
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

Mn3P Mn

Computed at

2023-03-19 14:36:29.848316

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: agm005504147).

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 agm005504147
data_agm005504147
_cell_length_a     5.53951
_cell_length_b     5.53951
_cell_length_c     5.53951
_cell_angle_alpha  95.74045
_cell_angle_beta   95.74045
_cell_angle_gamma  143.12585
_cell_volume       96.76650
_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
  Mn1 Mn 0.32968 0.67032 0.00000 1.00000
  Mn2 Mn 0.67032 0.32968 0.00000 1.00000
  Mn3 Mn 0.00000 0.33968 0.33968 1.00000
  Mn4 Mn 0.67032 0.67032 0.34064 1.00000
  Mn5 Mn 0.33968 0.00000 0.33968 1.00000
  Mn6 Mn 0.32968 0.32968 0.65936 1.00000
  Mn7 Mn 0.00000 0.66032 0.66032 1.00000
  Mn8 Mn 0.66032 0.00000 0.66032 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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