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Zr4AsP

Alexandria ALEX

Alex-ID: agm003746050 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Zr4AsP
Alex-ID
agm003746050
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
258.32
ų
Cell a
6.3952
Å
Cell b
6.3666
Å
Cell c
6.3502
Å
α angle
90.00
°
β angle
92.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4AsP
Zr
8.00 · 66.7%
As
2.00 · 16.7%
P
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2967
eV/atom
Formation energy
-0.7154
eV/atom
Corrected total energy
-97.0882
eV
Raw total energy
-97.0882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
10.3581
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC4_116_spg14

Decomposition

Zr7P4 Zr7As4 Zr3P

Computed at

2022-05-02 08:44:41.556124

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: agm003746050).

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 agm003746050
data_agm003746050
_cell_length_a     6.39517
_cell_length_b     6.36658
_cell_length_c     6.35022
_cell_angle_alpha  90.00000
_cell_angle_beta   92.41869
_cell_angle_gamma  90.00000
_cell_volume       258.32086
_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 0.87014 0.63855 0.14495 1.00000
  Zr2 Zr 0.62986 0.13855 0.85505 1.00000
  Zr3 Zr 0.34512 0.35424 0.36419 1.00000
  Zr4 Zr 0.15488 0.85424 0.63581 1.00000
  Zr5 Zr 0.12986 0.36145 0.85505 1.00000
  Zr6 Zr 0.37014 0.86145 0.14495 1.00000
  Zr7 Zr 0.65488 0.64576 0.63581 1.00000
  Zr8 Zr 0.84512 0.14576 0.36419 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.00000 1.00000
  P1 P 0.50000 0.00000 0.50000 1.00000
  P2 P 0.00000 0.50000 0.50000 1.00000
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