Navigation

HEAS Data Platform · Materials Science Database

Zn6PH2

Alexandria ALEX

Alex-ID: agm097239308 · Space group: P1 (#1)

Basic Information

Formula
Zn6PH2
Alex-ID
agm097239308
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
146.22
ų
Cell a
4.4991
Å
Cell b
4.3333
Å
Cell c
7.5464
Å
α angle
94.04
°
β angle
85.42
°
γ angle
88.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn6PH2
Zn
6.00 · 66.7%
P
1.00 · 11.1%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2143
eV/atom
Formation energy
0.1512
eV/atom
Corrected total energy
-18.1975
eV
Raw total energy
-18.1975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1840_spg12

Decomposition

Zn3P2 Zn ZnH2

Computed at

2025-04-06 23:23:45

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: agm097239308).

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 agm097239308
data_agm097239308
_cell_length_a     4.49911
_cell_length_b     4.33331
_cell_length_c     7.54641
_cell_angle_alpha  94.03901
_cell_angle_beta   85.41521
_cell_angle_gamma  88.50552
_cell_volume       146.21558
_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 0.49117 0.46617 0.91789 1.00000
  Zn2 Zn 0.57384 0.43770 0.55586 1.00000
  Zn3 Zn 0.98097 0.28770 0.28459 1.00000
  Zn4 Zn 0.02744 0.64150 0.74532 1.00000
  Zn5 Zn 0.58898 0.98798 0.10247 1.00000
  Zn6 Zn 0.51594 0.95218 0.74619 1.00000
  P1 P 0.44268 0.52913 0.25397 1.00000
  H1 H 0.96449 0.97647 0.13922 1.00000
  H2 H 0.91449 0.22117 0.50449 1.00000
Get direct link