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BaZn5P4

Alexandria ALEX

Alex-ID: agm006124170 · Space group: Immm (#71)

Basic Information

Formula
BaZn5P4
Alex-ID
agm006124170
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
209.77
ų
Cell a
4.6130
Å
Cell b
6.5558
Å
Cell c
8.0112
Å
α angle
114.15
°
β angle
106.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZn5P4
Ba
1.00 · 10.0%
Zn
5.00 · 50.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2319
eV/atom
Formation energy
-0.1778
eV/atom
Corrected total energy
-31.7313
eV
Raw total energy
-31.7313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
2.5645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_192_spg71

Decomposition

Zn3P2 Ba(ZnP)2

Computed at

2023-10-17 20:32:09

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: agm006124170).

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 agm006124170
data_agm006124170
_cell_length_a     4.61304
_cell_length_b     6.55581
_cell_length_c     8.01121
_cell_angle_alpha  114.15242
_cell_angle_beta   106.73293
_cell_angle_gamma  90.00000
_cell_volume       209.77428
_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 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.82753 0.03470 0.65506 1.00000
  Zn2 Zn 0.82753 0.62036 0.65506 1.00000
  Zn3 Zn 0.17247 0.37964 0.34494 1.00000
  Zn4 Zn 0.17247 0.96530 0.34494 1.00000
  Zn5 Zn 0.50000 0.50000 0.00000 1.00000
  P1 P 0.00000 0.67039 0.00000 1.00000
  P2 P 0.27543 0.77543 0.55086 1.00000
  P3 P 0.72457 0.22457 0.44914 1.00000
  P4 P 1.00000 0.32961 1.00000 1.00000
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