Zr2Mn(PO12)2

Alexandria ALEX

Alex-ID: agm019641402 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Zr2Mn(PO12)2

Alex-ID

agm019641402

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

428.53

Å³

Cell a

6.6144

Cell b

6.5649

Cell c

10.3728

α angle

100.02

β angle

104.74

γ angle

89.88

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zr2Mn(PO12)2

2.00 · 6.9%

1.00 · 3.4%

2.00 · 6.9%

24.00 · 82.8%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.7927

eV/atom

Corrected total energy

-208.0712

Raw total energy

-189.5354

Electronic Structure

Indirect band gap

0.1899

Direct band gap

0.1899

DOS at Fermi level

3.4783

Total magnetisation

8.9093

μB

Additional Information

Prototype ID

AB2C2D24_2_spg2

Decomposition

Zr2Mn(PO12)2

Computed at

2025-01-30 00:28:20

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: agm019641402).

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 agm019641402
data_agm019641402
_cell_length_a     6.61445
_cell_length_b     6.56489
_cell_length_c     10.37276
_cell_angle_alpha  100.01806
_cell_angle_beta   104.74065
_cell_angle_gamma  89.87763
_cell_volume       428.53159
_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
  Zr1 Zr 0.69489 0.71626 0.86743 1.00000
  Zr2 Zr 0.30511 0.28374 0.13257 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  P1 P 0.75010 0.25034 0.00161 1.00000
  P2 P 0.24990 0.74966 0.99839 1.00000
  O1 O 0.69122 0.42114 0.91506 1.00000
  O2 O 0.30878 0.57886 0.08494 1.00000
  O3 O 0.73511 0.03963 0.90562 1.00000
  O4 O 0.26489 0.96037 0.09438 1.00000
  O5 O 0.97676 0.29478 0.09130 1.00000
  O6 O 0.02324 0.70522 0.90870 1.00000
  O7 O 0.60055 0.24828 0.09399 1.00000
  O8 O 0.39945 0.75172 0.90601 1.00000
  O9 O 0.76575 0.79071 0.13143 1.00000
  O10 O 0.23425 0.20929 0.86857 1.00000
  O11 O 0.61935 0.65028 0.67099 1.00000
  O12 O 0.38065 0.34972 0.32901 1.00000
  O13 O 0.85458 0.34994 0.38942 1.00000
  O14 O 0.14542 0.65006 0.61058 1.00000
  O15 O 0.59187 0.92493 0.47036 1.00000
  O16 O 0.40813 0.07507 0.52964 1.00000
  O17 O 0.05337 0.26145 0.79833 1.00000
  O18 O 0.94663 0.73855 0.20167 1.00000
  O19 O 0.04200 0.80459 0.62286 1.00000
  O20 O 0.95800 0.19541 0.37714 1.00000
  O21 O 0.49074 0.25200 0.59407 1.00000
  O22 O 0.50926 0.74800 0.40593 1.00000
  O23 O 0.03269 0.25245 0.67213 1.00000
  O24 O 0.96731 0.74755 0.32787 1.00000

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