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Zr5(GeP)2

Alexandria ALEX

Alex-ID: agm008788694 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Zr5(GeP)2
Alex-ID
agm008788694
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
340.07
ų
Cell a
7.6311
Å
Cell b
7.6311
Å
Cell c
7.0787
Å
α angle
90.00
°
β angle
90.00
°
γ angle
124.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5(GeP)2
Zr
10.00 · 55.6%
Ge
4.00 · 22.2%
P
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-1.0720
eV/atom
Corrected total energy
-144.8868
eV
Raw total energy
-144.8868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0304
eV
DOS at Fermi level
6.2182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_267_spg64

Decomposition

Zr3P2 Zr5Ge4 ZrP

Computed at

2025-03-07 05:49:39

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: agm008788694).

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 agm008788694
data_agm008788694
_cell_length_a     7.63112
_cell_length_b     7.63112
_cell_length_c     7.07873
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.41573
_cell_volume       340.06663
_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
  Zr1 Zr 0.80778 0.52432 0.33779 1.00000
  Zr2 Zr 0.19222 0.47568 0.66221 1.00000
  Zr3 Zr 0.69222 0.97568 0.83779 1.00000
  Zr4 Zr 0.02432 0.30778 0.16221 1.00000
  Zr5 Zr 0.30778 0.02432 0.16221 1.00000
  Zr6 Zr 0.97568 0.69222 0.83779 1.00000
  Zr7 Zr 0.47568 0.19222 0.66221 1.00000
  Zr8 Zr 0.52432 0.80778 0.33779 1.00000
  Zr9 Zr 0.50000 0.50000 0.00000 1.00000
  Zr10 Zr 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.86868 0.86868 0.13106 1.00000
  Ge2 Ge 0.13132 0.13132 0.86894 1.00000
  Ge3 Ge 0.63132 0.63132 0.63106 1.00000
  Ge4 Ge 0.36868 0.36868 0.36894 1.00000
  P1 P 0.69897 0.30103 0.00000 1.00000
  P2 P 0.30103 0.69897 0.00000 1.00000
  P3 P 0.80103 0.19897 0.50000 1.00000
  P4 P 0.19897 0.80103 0.50000 1.00000
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