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MnNiP6

Alexandria ALEX

Alex-ID: agm005802736 · Space group: C2/m (#12)

Basic Information

Formula
MnNiP6
Alex-ID
agm005802736
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.10
ų
Cell a
6.8060
Å
Cell b
6.8060
Å
Cell c
6.7575
Å
α angle
109.31
°
β angle
109.58
°
γ angle
109.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNiP6
Mn
2.00 · 12.5%
Ni
2.00 · 12.5%
P
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
-0.3247
eV/atom
Corrected total energy
-100.0198
eV
Raw total energy
-100.0198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
5.7007
Total magnetisation
1.8057
μB

Additional Information

Prototype ID

ABC6_89_spg12

Decomposition

MnP4 NiP2

Computed at

2023-07-25 01:36:11.400306

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: agm005802736).

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 agm005802736
data_agm005802736
_cell_length_a     6.80602
_cell_length_b     6.80602
_cell_length_c     6.75755
_cell_angle_alpha  109.31282
_cell_angle_beta   109.57643
_cell_angle_gamma  109.81303
_cell_volume       240.09899
_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 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  P1 P 0.14449 0.64722 0.79172 1.00000
  P2 P 0.85551 0.35278 0.20828 1.00000
  P3 P 0.85434 0.64870 0.50305 1.00000
  P4 P 0.14566 0.35130 0.49695 1.00000
  P5 P 0.79286 0.14125 0.64451 1.00000
  P6 P 0.20714 0.85875 0.35549 1.00000
  P7 P 0.50327 0.85166 0.64451 1.00000
  P8 P 0.49673 0.14834 0.35549 1.00000
  P9 P 0.65230 0.79276 0.14785 1.00000
  P10 P 0.34770 0.20724 0.85215 1.00000
  P11 P 0.64491 0.50445 0.85215 1.00000
  P12 P 0.35509 0.49555 0.14785 1.00000
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