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Zr2ZnP

Alexandria ALEX

Alex-ID: agm002179221 · Space group: P2_1/m (#11)

Basic Information

Formula
Zr2ZnP
Alex-ID
agm002179221
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
142.57
ų
Cell a
3.7368
Å
Cell b
5.3612
Å
Cell c
7.5882
Å
α angle
110.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2ZnP
P
2.00 · 25.0%
Zn
2.00 · 25.0%
Zr
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.8569
eV/atom
Corrected total energy
-54.4238
eV
Raw total energy
-54.4238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
3.9845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_141_spg11

Decomposition

Zr14P9 ZrZn3 ZrZn2

Computed at

2018-05-31 14:46:09

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: agm002179221).

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 agm002179221
data_agm002179221
_cell_length_a     3.73676
_cell_length_b     5.36118
_cell_length_c     7.58823
_cell_angle_alpha  110.30312
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       142.57356
_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
  P1 P 0.25000 0.13776 0.79124 1.00000
  P2 P 0.75000 0.86224 0.20876 1.00000
  Zn1 Zn 0.25000 0.61684 0.29184 1.00000
  Zn2 Zn 0.75000 0.38316 0.70816 1.00000
  Zr1 Zr 0.25000 0.73307 0.93721 1.00000
  Zr2 Zr 0.75000 0.26693 0.06279 1.00000
  Zr3 Zr 0.25000 0.19578 0.41828 1.00000
  Zr4 Zr 0.75000 0.80422 0.58172 1.00000
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