BaZn2(PO4)2

Alexandria ALEX

Alex-ID: agm010922906 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

BaZn2(PO4)2

Alex-ID

agm010922906

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

389.51

Å³

Cell a

5.7269

Cell b

8.4272

Cell c

8.9479

α angle

66.41

β angle

100.01

γ angle

92.28

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaZn2(PO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.3670

eV/atom

Formation energy

-2.3606

eV/atom

Corrected total energy

-171.3052

Raw total energy

-160.0686

Electronic Structure

Indirect band gap

0.8852

Direct band gap

1.0271

DOS at Fermi level

-0.0837

Total magnetisation

1.9863

μB

Additional Information

Prototype ID

AB2C2D8_264_spg2

Decomposition

BaZn2(PO4)2

Computed at

2024-09-04 05:33:45.233283

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: agm010922906).

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 agm010922906
data_agm010922906
_cell_length_a     5.72690
_cell_length_b     8.42724
_cell_length_c     8.94793
_cell_angle_alpha  66.40782
_cell_angle_beta   100.01387
_cell_angle_gamma  92.28408
_cell_volume       389.50942
_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
  Ba1 Ba 0.26389 0.78164 0.95864 1.00000
  Ba2 Ba 0.73611 0.21836 0.04136 1.00000
  Zn1 Zn 0.02033 0.62448 0.61316 1.00000
  Zn2 Zn 0.97967 0.37552 0.38684 1.00000
  Zn3 Zn 0.71583 0.05349 0.62681 1.00000
  Zn4 Zn 0.28417 0.94651 0.37319 1.00000
  P1 P 0.43828 0.31699 0.29927 1.00000
  P2 P 0.56172 0.68301 0.70073 1.00000
  P3 P 0.86482 0.78280 0.20743 1.00000
  P4 P 0.13518 0.21720 0.79257 1.00000
  O1 O 0.77728 0.55048 0.76609 1.00000
  O2 O 0.66366 0.40759 0.22917 1.00000
  O3 O 0.62082 0.82453 0.77297 1.00000
  O4 O 0.07996 0.36408 0.61756 1.00000
  O5 O 0.33634 0.59241 0.77083 1.00000
  O6 O 0.91285 0.07686 0.45635 1.00000
  O7 O 0.08715 0.92314 0.54365 1.00000
  O8 O 0.94335 0.07575 0.81585 1.00000
  O9 O 0.37918 0.17547 0.22703 1.00000
  O10 O 0.05665 0.92425 0.18415 1.00000
  O11 O 0.22272 0.44952 0.23391 1.00000
  O12 O 0.47988 0.23706 0.48974 1.00000
  O13 O 0.52012 0.76294 0.51026 1.00000
  O14 O 0.61440 0.86400 0.15203 1.00000
  O15 O 0.92004 0.63592 0.38244 1.00000
  O16 O 0.38560 0.13600 0.84797 1.00000

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