NaSc3MnNi(PO4)6

Alexandria ALEX

Alex-ID: agm010407364 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula

NaSc3MnNi(PO4)6

Alex-ID

agm010407364

Elements

Sites

Space group

R32 (#155)

Crystal system

trigonal

Volume

987.22

Å³

Cell a

15.5204

Cell b

15.5204

Cell c

15.5204

α angle

33.01

β angle

33.01

γ angle

33.01

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaSc3MnNi(PO4)6

2.00 · 2.8%

6.00 · 8.3%

2.00 · 2.8%

12.00 · 16.7%

48.00 · 66.7%

Energy & Stability

Energy above hull

0.0850

eV/atom

Formation energy

-2.7189

eV/atom

Corrected total energy

-569.2097

Raw total energy

-527.8101

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0215

DOS at Fermi level

49.0914

Total magnetisation

5.9149

μB

Additional Information

Prototype ID

ABCD3E6F24_0_spg155

Decomposition

MnPO4 Ni2P2O7 NaScP2O7 ScPO4 ScPO6

Computed at

2024-07-20 03:24:27.189866

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: agm010407364).

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 agm010407364
data_agm010407364
_cell_length_a     15.52035
_cell_length_b     15.52035
_cell_length_c     15.52035
_cell_angle_alpha  33.00597
_cell_angle_beta   33.00597
_cell_angle_gamma  33.00597
_cell_volume       987.21963
_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
  Na1 Na 0.37427 0.37427 0.37427 1.00000
  Na2 Na 0.62573 0.62573 0.62573 1.00000
  Sc1 Sc 0.44777 0.44777 0.44777 1.00000
  Sc2 Sc 0.55223 0.55223 0.55223 1.00000
  Sc3 Sc 0.94734 0.94734 0.94734 1.00000
  Sc4 Sc 0.70020 0.70020 0.70020 1.00000
  Sc5 Sc 0.05266 0.05266 0.05266 1.00000
  Sc6 Sc 0.29980 0.29980 0.29980 1.00000
  Mn1 Mn 0.87414 0.87414 0.87414 1.00000
  Mn2 Mn 0.12586 0.12586 0.12586 1.00000
  Ni1 Ni 0.80591 0.80591 0.80591 1.00000
  Ni2 Ni 0.19409 0.19409 0.19409 1.00000
  P1 P 0.45748 0.04284 0.76469 1.00000
  P2 P 0.19730 0.50000 0.80270 1.00000
  P3 P 0.23531 0.95716 0.54252 1.00000
  P4 P 0.95716 0.54252 0.23531 1.00000
  P5 P 0.00000 0.29104 0.70896 1.00000
  P6 P 0.70896 0.00000 0.29104 1.00000
  P7 P 0.04284 0.76469 0.45748 1.00000
  P8 P 0.76469 0.45748 0.04284 1.00000
  P9 P 0.80270 0.19730 0.50000 1.00000
  P10 P 0.50000 0.80270 0.19730 1.00000
  P11 P 0.54252 0.23531 0.95716 1.00000
  P12 P 0.29104 0.70896 0.00000 1.00000
  O1 O 0.94858 0.17611 0.78911 1.00000
  O2 O 0.05142 0.21089 0.82389 1.00000
  O3 O 0.42592 0.22606 0.60308 1.00000
  O4 O 0.26020 0.49023 0.66501 1.00000
  O5 O 0.01789 0.66992 0.82859 1.00000
  O6 O 0.66501 0.26020 0.49023 1.00000
  O7 O 0.49023 0.66501 0.26020 1.00000
  O8 O 0.33499 0.50977 0.73980 1.00000
  O9 O 0.73980 0.33499 0.50977 1.00000
  O10 O 0.50977 0.73980 0.33499 1.00000
  O11 O 0.57408 0.39692 0.77394 1.00000
  O12 O 0.06426 0.93848 0.72649 1.00000
  O13 O 0.39692 0.77394 0.57408 1.00000
  O14 O 0.77394 0.57408 0.39692 1.00000
  O15 O 0.93848 0.72649 0.06426 1.00000
  O16 O 0.47923 0.68735 0.84066 1.00000
  O17 O 0.84066 0.47923 0.68735 1.00000
  O18 O 0.15934 0.31265 0.52077 1.00000
  O19 O 0.68735 0.84066 0.47923 1.00000
  O20 O 0.78911 0.94858 0.17611 1.00000
  O21 O 0.52077 0.15934 0.31265 1.00000
  O22 O 0.17611 0.78911 0.94858 1.00000
  O23 O 0.52391 0.90894 0.74700 1.00000
  O24 O 0.90894 0.74700 0.52391 1.00000
  O25 O 0.82389 0.05142 0.21089 1.00000
  O26 O 0.21089 0.82389 0.05142 1.00000
  O27 O 0.58486 0.98006 0.78717 1.00000
  O28 O 0.22606 0.60308 0.42592 1.00000
  O29 O 0.98006 0.78717 0.58486 1.00000
  O30 O 0.06152 0.93574 0.27351 1.00000
  O31 O 0.60308 0.42592 0.22606 1.00000
  O32 O 0.93574 0.27351 0.06152 1.00000
  O33 O 0.27351 0.06152 0.93574 1.00000
  O34 O 0.82859 0.01789 0.66992 1.00000
  O35 O 0.98211 0.17141 0.33008 1.00000
  O36 O 0.33008 0.98211 0.17141 1.00000
  O37 O 0.66992 0.82859 0.01789 1.00000
  O38 O 0.17141 0.33008 0.98211 1.00000
  O39 O 0.21283 0.01994 0.41514 1.00000
  O40 O 0.01994 0.41514 0.21283 1.00000
  O41 O 0.41514 0.21283 0.01994 1.00000
  O42 O 0.25300 0.09106 0.47609 1.00000
  O43 O 0.09106 0.47609 0.25300 1.00000
  O44 O 0.72649 0.06426 0.93848 1.00000
  O45 O 0.47609 0.25300 0.09106 1.00000
  O46 O 0.31265 0.52077 0.15934 1.00000
  O47 O 0.74700 0.52391 0.90894 1.00000
  O48 O 0.78717 0.58486 0.98006 1.00000

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