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Zn3P2

Alexandria ALEX

Alex-ID: agm003288147 · Space group: R-3c (#167)

Basic Information

Formula
Zn3P2
Alex-ID
agm003288147
Elements
2
Sites
10
Space group
R-3c (#167)
Crystal system
trigonal
Volume
175.99
ų
Cell a
6.2548
Å
Cell b
6.2478
Å
Cell c
6.3267
Å
α angle
60.55
°
β angle
60.38
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3P2
Zn
6.00 · 60.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1228
eV/atom
Formation energy
-0.0542
eV/atom
Corrected total energy
-29.8511
eV
Raw total energy
-29.8511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1411
eV
DOS at Fermi level
1.0108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_37_spg167

Decomposition

Zn3P2

Computed at

2022-01-15 16:06:04.620391

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: agm003288147).

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 agm003288147
data_agm003288147
_cell_length_a     6.25481
_cell_length_b     6.24776
_cell_length_c     6.32673
_cell_angle_alpha  60.55077
_cell_angle_beta   60.37529
_cell_angle_gamma  59.96264
_cell_volume       175.98699
_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 0.24978 0.51665 0.74999 1.00000
  Zn2 Zn 0.51642 0.98335 0.75001 1.00000
  Zn3 Zn 0.98363 0.25000 0.75000 1.00000
  Zn4 Zn 0.01637 0.75000 0.25000 1.00000
  Zn5 Zn 0.48358 0.01665 0.24999 1.00000
  Zn6 Zn 0.75022 0.48335 0.25001 1.00000
  P1 P 0.87979 0.88107 0.85889 1.00000
  P2 P 0.61975 0.61893 0.64111 1.00000
  P3 P 0.38025 0.38107 0.35889 1.00000
  P4 P 0.12021 0.11893 0.14111 1.00000
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