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Mn2Ni3P

Alexandria ALEX

Alex-ID: agm002178591 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Mn2Ni3P
Alex-ID
agm002178591
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
72.15
ų
Cell a
4.5477
Å
Cell b
4.5477
Å
Cell c
4.5477
Å
α angle
63.85
°
β angle
63.85
°
γ angle
63.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Ni3P
Ni
3.00 · 50.0%
Mn
2.00 · 33.3%
P
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0749
eV/atom
Formation energy
-0.2703
eV/atom
Corrected total energy
-42.7225
eV
Raw total energy
-42.7225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
2.6616
Total magnetisation
8.7480
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Mn3Ni4P3 Mn3Ni5

Computed at

2018-05-25 21:08:50

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: agm002178591).

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 agm002178591
data_agm002178591
_cell_length_a     4.54772
_cell_length_b     4.54772
_cell_length_c     4.54772
_cell_angle_alpha  63.84532
_cell_angle_beta   63.84524
_cell_angle_gamma  63.84532
_cell_volume       72.14610
_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
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.00000 1.00000
  Mn1 Mn 0.37467 0.37466 0.37467 1.00000
  Mn2 Mn 0.62533 0.62534 0.62533 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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