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Ba(ZnP)3

Alexandria ALEX

Alex-ID: agm005404085 · Space group: Pm-3n (#223)

Basic Information

Formula
Ba(ZnP)3
Alex-ID
agm005404085
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
308.34
ų
Cell a
6.7558
Å
Cell b
6.7558
Å
Cell c
6.7558
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(ZnP)3
P
6.00 · 42.9%
Zn
6.00 · 42.9%
Ba
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0362
eV/atom
Formation energy
-0.4803
eV/atom
Corrected total energy
-50.6982
eV
Raw total energy
-50.6982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4043
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Zn3P2 Ba(ZnP)2 ZnP2

Computed at

2022-10-06 00:01:17

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: agm005404085).

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 agm005404085
data_agm005404085
_cell_length_a     6.75578
_cell_length_b     6.75578
_cell_length_c     6.75578
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       308.33786
_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 0.00000 0.25000 0.50000 1.00000
  P2 P 0.00000 0.75000 0.50000 1.00000
  P3 P 0.50000 0.00000 0.75000 1.00000
  P4 P 0.75000 0.50000 0.00000 1.00000
  P5 P 0.50000 0.00000 0.25000 1.00000
  P6 P 0.25000 0.50000 0.00000 1.00000
  Zn1 Zn 0.25000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.25000 1.00000
  Zn3 Zn 0.50000 0.75000 0.00000 1.00000
  Zn4 Zn 0.75000 0.00000 0.50000 1.00000
  Zn5 Zn 0.00000 0.50000 0.75000 1.00000
  Zn6 Zn 0.50000 0.25000 0.00000 1.00000
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
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