Mn2Zn(PO5)2

Alexandria ALEX

Alex-ID: agm005265443 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula

Mn2Zn(PO5)2

Alex-ID

agm005265443

Elements

Sites

Space group

Fddd (#70)

Crystal system

orthorhombic

Volume

329.89

Å³

Cell a

10.0308

Cell b

9.1021

Cell c

6.5739

α angle

77.72

β angle

62.46

γ angle

39.82

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn2Zn(PO5)2

4.00 · 13.3%

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.1526

eV/atom

Formation energy

-2.0877

eV/atom

Corrected total energy

-222.6689

Raw total energy

-201.8997

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0115

DOS at Fermi level

11.1397

Total magnetisation

12.0000

μB

Additional Information

Prototype ID

AB2C2D10_100_spg70

Decomposition

Zn3(PO6)2 MnPO4 Mn3ZnO10 Zn3(PO4)2

Computed at

2023-05-14 05:42:52.408634

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: agm005265443).

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 agm005265443
data_agm005265443
_cell_length_a     10.03085
_cell_length_b     9.10214
_cell_length_c     6.57394
_cell_angle_alpha  77.72275
_cell_angle_beta   62.45678
_cell_angle_gamma  39.82047
_cell_volume       329.89439
_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 0.12500 0.62500 0.62500 1.00000
  Mn2 Mn 0.62500 0.62500 0.62500 1.00000
  Mn3 Mn 0.62500 0.12500 0.62500 1.00000
  Mn4 Mn 0.62500 0.62500 0.12500 1.00000
  Zn1 Zn 0.25000 0.25000 0.25000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  P1 P 0.20736 0.20736 0.79264 1.00000
  P2 P 0.04264 0.04264 0.45736 1.00000
  P3 P 0.79264 0.79264 0.20736 1.00000
  P4 P 0.45736 0.45736 0.04264 1.00000
  O1 O 0.00673 0.69008 0.96800 1.00000
  O2 O 0.57923 0.57923 0.42077 1.00000
  O3 O 0.36385 0.66035 0.91083 1.00000
  O4 O 0.28200 0.91482 0.24327 1.00000
  O5 O 0.69008 0.00673 0.33518 1.00000
  O6 O 0.88615 0.58965 0.33917 1.00000
  O7 O 0.67077 0.67077 0.82923 1.00000
  O8 O 0.42077 0.42077 0.57923 1.00000
  O9 O 0.82923 0.82923 0.67077 1.00000
  O10 O 0.24327 0.55992 0.28200 1.00000
  O11 O 0.33518 0.96800 0.69008 1.00000
  O12 O 0.91482 0.28200 0.55992 1.00000
  O13 O 0.96800 0.33518 0.00673 1.00000
  O14 O 0.66035 0.36385 0.06497 1.00000
  O15 O 0.18503 0.33917 0.58965 1.00000
  O16 O 0.91083 0.06497 0.36385 1.00000
  O17 O 0.33917 0.18503 0.88615 1.00000
  O18 O 0.06497 0.91083 0.66035 1.00000
  O19 O 0.55992 0.24327 0.91482 1.00000
  O20 O 0.58965 0.88615 0.18503 1.00000

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