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Zn2P

Alexandria ALEX

Alex-ID: agm005455923 · Space group: Cmmm (#65)

Basic Information

Formula
Zn2P
Alex-ID
agm005455923
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
102.27
ų
Cell a
6.6116
Å
Cell b
6.6116
Å
Cell c
7.2354
Å
α angle
58.25
°
β angle
58.25
°
γ angle
22.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2P
Zn
4.00 · 66.7%
P
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3258
eV/atom
Formation energy
0.1783
eV/atom
Corrected total energy
-14.8629
eV
Raw total energy
-14.8629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
0.6767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_17_spg12

Decomposition

Zn3P2 Zn

Computed at

2023-03-21 18:32:43.101754

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: agm005455923).

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 agm005455923
data_agm005455923
_cell_length_a     6.61157
_cell_length_b     6.61157
_cell_length_c     7.23538
_cell_angle_alpha  58.25434
_cell_angle_beta   58.25434
_cell_angle_gamma  22.52919
_cell_volume       102.26824
_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 0.14453 0.14453 0.86115 1.00000
  Zn2 Zn 0.85558 0.85558 0.63890 1.00000
  Zn3 Zn 0.14442 0.14442 0.36110 1.00000
  Zn4 Zn 0.85547 0.85547 0.13885 1.00000
  P1 P 0.50008 0.50008 0.24987 1.00000
  P2 P 0.49992 0.49992 0.75013 1.00000
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