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BaZnP

Alexandria ALEX

Alex-ID: agm003604282 · Space group: C2/m (#12)

Basic Information

Formula
BaZnP
Alex-ID
agm003604282
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.64
ų
Cell a
4.2201
Å
Cell b
6.7734
Å
Cell c
6.2997
Å
α angle
88.81
°
β angle
109.57
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZnP
Ba
2.00 · 33.3%
Zn
2.00 · 33.3%
P
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0648
eV/atom
Formation energy
-0.6857
eV/atom
Corrected total energy
-21.3361
eV
Raw total energy
-21.3361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2402
eV
DOS at Fermi level
1.0826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_601_spg12

Decomposition

Ba2ZnP2 Ba4Zn51 Ba(ZnP)2

Computed at

2022-03-09 15:14:57.781560

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: agm003604282).

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 agm003604282
data_agm003604282
_cell_length_a     4.22013
_cell_length_b     6.77344
_cell_length_c     6.29972
_cell_angle_alpha  88.81049
_cell_angle_beta   109.56551
_cell_angle_gamma  90.03261
_cell_volume       169.63807
_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 0.69069 0.16283 0.79389 1.00000
  Ba2 Ba 0.97026 0.62734 0.35417 1.00000
  Zn1 Zn 0.24901 0.76792 0.91185 1.00000
  Zn2 Zn 0.41200 0.02179 0.23648 1.00000
  P1 P 0.67630 0.64940 0.76663 1.00000
  P2 P 0.98452 0.14103 0.38119 1.00000
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