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Zn5P

Alexandria ALEX

Alex-ID: agm005455891 · Space group: Cm (#8)

Basic Information

Formula
Zn5P
Alex-ID
agm005455891
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
96.01
ų
Cell a
6.4941
Å
Cell b
6.4941
Å
Cell c
8.3275
Å
α angle
43.61
°
β angle
43.61
°
γ angle
23.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5P
Zn
5.00 · 83.3%
P
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1366
eV/atom
Formation energy
0.0628
eV/atom
Corrected total energy
-11.4240
eV
Raw total energy
-11.4240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_575_spg8

Decomposition

Zn3P2 Zn

Computed at

2023-03-21 18:52:08.185545

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: agm005455891).

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 agm005455891
data_agm005455891
_cell_length_a     6.49415
_cell_length_b     6.49415
_cell_length_c     8.32748
_cell_angle_alpha  43.60787
_cell_angle_beta   43.60787
_cell_angle_gamma  23.99218
_cell_volume       96.01240
_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
  Zn1 Zn 0.27586 0.27586 0.32941 1.00000
  Zn2 Zn 0.82509 0.82509 0.54084 1.00000
  Zn3 Zn 0.59257 0.59257 0.32534 1.00000
  Zn4 Zn 0.94992 0.94992 0.72370 1.00000
  Zn5 Zn 0.18841 0.18841 0.96304 1.00000
  P1 P 0.00148 0.00148 0.95100 1.00000
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