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Ba3(ZnP2)2

Alexandria ALEX

Alex-ID: agm002232664 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(ZnP2)2
Alex-ID
agm002232664
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.54
ų
Cell a
4.3895
Å
Cell b
7.0795
Å
Cell c
8.6117
Å
α angle
112.56
°
β angle
104.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(ZnP2)2
P
4.00 · 44.4%
Zn
2.00 · 22.2%
Ba
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8164
eV/atom
Corrected total energy
-37.3120
eV
Raw total energy
-37.3120
eV

Electronic Structure

Indirect band gap
0.1422
eV
Direct band gap
0.2544
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_39_spg12

Decomposition

Ba3(ZnP2)2

Computed at

2018-07-08 17:24:50

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: agm002232664).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002232664
data_agm002232664
_cell_length_a     4.38953
_cell_length_b     7.07954
_cell_length_c     8.61168
_cell_angle_alpha  112.55838
_cell_angle_beta   104.76754
_cell_angle_gamma  90.00032
_cell_volume       237.53860
_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
  P1 P 0.48795 0.33151 0.97589 1.00000
  P2 P 0.79450 0.84444 0.58904 1.00000
  P3 P 0.51205 0.66849 0.02411 1.00000
  P4 P 0.20550 0.15556 0.41096 1.00000
  Zn1 Zn 0.32908 0.03940 0.65848 1.00000
  Zn2 Zn 0.67092 0.96060 0.34152 1.00000
  Ba1 Ba 0.85541 0.41935 0.71092 1.00000
  Ba2 Ba 0.14459 0.58065 0.28908 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
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