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Zr5PaP6

Alexandria ALEX

Alex-ID: agm006128570 · Space group: C2/m (#12)

Basic Information

Formula
Zr5PaP6
Alex-ID
agm006128570
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.57
ų
Cell a
6.5863
Å
Cell b
6.5863
Å
Cell c
6.5255
Å
α angle
99.59
°
β angle
99.59
°
γ angle
120.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5PaP6
P
6.00 · 50.0%
Pa
1.00 · 8.3%
Zr
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-1.3464
eV/atom
Corrected total energy
-100.8559
eV
Raw total energy
-100.8559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

ZrPaP2 ZrP

Computed at

2023-09-03 17:56:40.831664

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: agm006128570).

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 agm006128570
data_agm006128570
_cell_length_a     6.58629
_cell_length_b     6.58629
_cell_length_c     6.52550
_cell_angle_alpha  99.58597
_cell_angle_beta   99.58598
_cell_angle_gamma  120.21066
_cell_volume       230.56640
_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 0.42210 0.08567 0.25475 1.00000
  P2 P 0.91433 0.57790 0.74525 1.00000
  P3 P 0.25456 0.25456 0.74982 1.00000
  P4 P 0.74544 0.74544 0.25018 1.00000
  P5 P 0.08567 0.42210 0.25475 1.00000
  P6 P 0.57790 0.91433 0.74525 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.82984 0.17016 0.50000 1.00000
  Zr2 Zr 0.67014 0.32986 1.00000 1.00000
  Zr3 Zr 0.50000 0.50000 0.50000 1.00000
  Zr4 Zr 0.32986 0.67014 0.00000 1.00000
  Zr5 Zr 0.17016 0.82984 0.50000 1.00000
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