Na2Mn3Zn(PO4)4

Alexandria ALEX

Alex-ID: agm010288752 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na2Mn3Zn(PO4)4

Alex-ID

agm010288752

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

320.57

Å³

Cell a

5.0471

Cell b

6.1944

Cell c

10.2556

α angle

88.98

β angle

89.64

γ angle

90.14

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2Mn3Zn(PO4)4

2.00 · 7.7%

3.00 · 11.5%

1.00 · 3.8%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0232

eV/atom

Formation energy

-2.4734

eV/atom

Corrected total energy

-196.7048

Raw total energy

-180.4256

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0848

DOS at Fermi level

3.0539

Total magnetisation

13.0000

μB

Additional Information

Prototype ID

AB2C3D4E16_11_spg1

Decomposition

Na7Mn12(PO4)12 NaZnPO4 MnPO4

Computed at

2025-04-01 03:10:36

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: agm010288752).

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 agm010288752
data_agm010288752
_cell_length_a     5.04710
_cell_length_b     6.19440
_cell_length_c     10.25557
_cell_angle_alpha  88.98199
_cell_angle_beta   89.64142
_cell_angle_gamma  90.13923
_cell_volume       320.56953
_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 0.00250 0.49478 0.99677 1.00000
  Na2 Na 0.49692 0.99819 0.50461 1.00000
  Mn1 Mn 0.95925 0.74041 0.71013 1.00000
  Mn2 Mn 0.53023 0.74648 0.21409 1.00000
  Mn3 Mn 0.03461 0.25118 0.29017 1.00000
  Zn1 Zn 0.46718 0.26973 0.78496 1.00000
  P1 P 0.94898 0.24458 0.60509 1.00000
  P2 P 0.56257 0.24938 0.11040 1.00000
  P3 P 0.43638 0.76260 0.88612 1.00000
  P4 P 0.05312 0.74522 0.39683 1.00000
  O1 O 0.85252 0.25418 0.46064 1.00000
  O2 O 0.81845 0.03415 0.66605 1.00000
  O3 O 0.80956 0.42770 0.68414 1.00000
  O4 O 0.75119 0.75124 0.38642 1.00000
  O5 O 0.74311 0.74009 0.87041 1.00000
  O6 O 0.69042 0.05456 0.18482 1.00000
  O7 O 0.70566 0.44391 0.17939 1.00000
  O8 O 0.63477 0.25908 0.96534 1.00000
  O9 O 0.36649 0.74981 0.03296 1.00000
  O10 O 0.28705 0.56913 0.81883 1.00000
  O11 O 0.31965 0.96150 0.81547 1.00000
  O12 O 0.25693 0.25789 0.12869 1.00000
  O13 O 0.24994 0.25149 0.61347 1.00000
  O14 O 0.18541 0.55805 0.31994 1.00000
  O15 O 0.19330 0.94899 0.33244 1.00000
  O16 O 0.14379 0.73568 0.54184 1.00000

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