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Mn2P3

Alexandria ALEX

Alex-ID: agm005508194 · Space group: Fdd2 (#43)

Basic Information

Formula
Mn2P3
Alex-ID
agm005508194
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
124.89
ų
Cell a
7.8536
Å
Cell b
6.4235
Å
Cell c
5.3812
Å
α angle
82.90
°
β angle
54.26
°
γ angle
42.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2P3
Mn
4.00 · 40.0%
P
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3233
eV/atom
Formation energy
-0.2028
eV/atom
Corrected total energy
-71.1651
eV
Raw total energy
-71.1651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0592
eV
DOS at Fermi level
5.5303
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A2B3_502_spg43

Decomposition

MnP4 MnP

Computed at

2023-03-20 12:24:51.396344

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: agm005508194).

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 agm005508194
data_agm005508194
_cell_length_a     7.85357
_cell_length_b     6.42345
_cell_length_c     5.38118
_cell_angle_alpha  82.90458
_cell_angle_beta   54.25632
_cell_angle_gamma  42.83910
_cell_volume       124.88561
_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 0.52585 0.30596 0.00546 1.00000
  Mn2 Mn 0.16273 0.00546 0.30596 1.00000
  Mn3 Mn 0.24454 0.08727 0.72415 1.00000
  Mn4 Mn 0.94404 0.72415 0.08727 1.00000
  P1 P 0.67755 0.69600 0.09298 1.00000
  P2 P 0.53347 0.09298 0.69600 1.00000
  P3 P 0.15702 0.71653 0.57245 1.00000
  P4 P 0.55400 0.57245 0.71653 1.00000
  P5 P 0.10040 0.39960 0.39960 1.00000
  P6 P 0.85040 0.14960 0.14960 1.00000
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