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HEAS Data Platform · Materials Science Database

BaZnAsP

Alexandria ALEX

Alex-ID: agm005196375 · Space group: Imm2 (#44)

Basic Information

Formula
BaZnAsP
Alex-ID
agm005196375
Elements
4
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
100.69
ų
Cell a
4.3580
Å
Cell b
4.6089
Å
Cell c
5.9319
Å
α angle
112.86
°
β angle
111.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZnAsP
Ba
1.00 · 25.0%
Zn
1.00 · 25.0%
As
1.00 · 25.0%
P
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1622
eV/atom
Formation energy
-0.5608
eV/atom
Corrected total energy
-15.5035
eV
Raw total energy
-15.5035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0716
eV
DOS at Fermi level
0.8244
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_468_spg8

Decomposition

BaP2 Ba(ZnAs)2

Computed at

2022-07-10 16:43:44.811398

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: agm005196375).

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 agm005196375
data_agm005196375
_cell_length_a     4.35801
_cell_length_b     4.60892
_cell_length_c     5.93193
_cell_angle_alpha  112.85610
_cell_angle_beta   111.55137
_cell_angle_gamma  90.00000
_cell_volume       100.69129
_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 0.32702 0.78533 0.65404 1.00000
  Zn1 Zn 0.56722 0.52554 0.13443 1.00000
  As1 As 0.70228 0.16056 0.40455 1.00000
  P1 P 0.93834 0.39644 0.87667 1.00000
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