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MnP2

Alexandria ALEX

Alex-ID: agm002177828 · Space group: C2/m (#12)

Basic Information

Formula
MnP2
Alex-ID
agm002177828
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
74.88
ų
Cell a
3.1932
Å
Cell b
4.2668
Å
Cell c
6.1584
Å
α angle
80.02
°
β angle
74.97
°
γ angle
68.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnP2
P
4.00 · 66.7%
Mn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1155
eV/atom
Formation energy
-0.3547
eV/atom
Corrected total energy
-42.1068
eV
Raw total energy
-42.1068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0397
eV
DOS at Fermi level
2.8749
Total magnetisation
0.8644
μB

Additional Information

Prototype ID

AB2_83_spg12

Decomposition

MnP4 MnP

Computed at

2018-05-25 19:27:04

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: agm002177828).

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 agm002177828
data_agm002177828
_cell_length_a     3.19322
_cell_length_b     4.26675
_cell_length_c     6.15842
_cell_angle_alpha  80.02179
_cell_angle_beta   74.97407
_cell_angle_gamma  68.02529
_cell_volume       74.87710
_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 0.84801 0.26697 0.03701 1.00000
  P2 P 0.15199 0.73303 0.96299 1.00000
  P3 P 0.59780 0.20551 0.59889 1.00000
  P4 P 0.40220 0.79449 0.40111 1.00000
  Mn1 Mn 0.15636 0.39089 0.29639 1.00000
  Mn2 Mn 0.84364 0.60911 0.70361 1.00000
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