MnNi3(PO4)4

Alexandria ALEX

Alex-ID: agm003231306 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

MnNi3(PO4)4

Alex-ID

agm003231306

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

272.70

Å³

Cell a

5.7623

Cell b

4.7939

Cell c

9.8718

α angle

89.99

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MnNi3(PO4)4

1.00 · 4.2%

3.00 · 12.5%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0993

eV/atom

Formation energy

-1.9882

eV/atom

Corrected total energy

-175.2092

Raw total energy

-155.7998

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0017

DOS at Fermi level

11.1115

Total magnetisation

6.9412

μB

Additional Information

Prototype ID

AB3C4D16_24_spg6

Decomposition

MnPO4 Ni2P2O7 Ni(PO3)2 NiO8

Computed at

2021-12-11 06:22:25.067840

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: agm003231306).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003231306
data_agm003231306
_cell_length_a     5.76235
_cell_length_b     4.79394
_cell_length_c     9.87182
_cell_angle_alpha  89.98622
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.70233
_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 0.50000 0.94459 0.72460 1.00000
  Ni1 Ni 0.00000 0.05640 0.27476 1.00000
  Ni2 Ni 0.00000 0.43999 0.77178 1.00000
  Ni3 Ni 0.50000 0.55647 0.22984 1.00000
  P1 P 0.50000 0.11040 0.41043 1.00000
  P2 P 0.50000 0.38436 0.90707 1.00000
  P3 P 0.00000 0.61221 0.09339 1.00000
  P4 P 0.00000 0.89781 0.58932 1.00000
  O1 O 0.50000 0.17537 0.56529 1.00000
  O2 O 0.29172 0.26095 0.33918 1.00000
  O3 O 0.70828 0.26095 0.33918 1.00000
  O4 O 0.00000 0.21174 0.60796 1.00000
  O5 O 0.00000 0.29587 0.11420 1.00000
  O6 O 0.29493 0.22719 0.83209 1.00000
  O7 O 0.70507 0.22719 0.83209 1.00000
  O8 O 0.50000 0.33346 0.05814 1.00000
  O9 O 0.00000 0.66541 0.94032 1.00000
  O10 O 0.79109 0.76287 0.16476 1.00000
  O11 O 0.20891 0.76287 0.16476 1.00000
  O12 O 0.50000 0.70036 0.87882 1.00000
  O13 O 0.50000 0.79473 0.39321 1.00000
  O14 O 0.78946 0.74914 0.66475 1.00000
  O15 O 0.21054 0.74914 0.66475 1.00000
  O16 O 0.00000 0.82053 0.43931 1.00000

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