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ZrPPd

Alexandria ALEX

Alex-ID: agm005683660 · Space group: P2_1/m (#11)

Basic Information

Formula
ZrPPd
Alex-ID
agm005683660
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
291.45
ų
Cell a
3.8383
Å
Cell b
6.6656
Å
Cell c
11.3927
Å
α angle
89.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrPPd
Zr
6.00 · 33.3%
P
6.00 · 33.3%
Pd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-1.0660
eV/atom
Corrected total energy
-134.0924
eV
Raw total energy
-134.0924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
8.9616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9347_spg11

Decomposition

Zr3P3Pd4 ZrP

Computed at

2023-06-18 06:44:49.839363

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: agm005683660).

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 agm005683660
data_agm005683660
_cell_length_a     3.83826
_cell_length_b     6.66562
_cell_length_c     11.39269
_cell_angle_alpha  89.19506
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.44658
_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 0.75000 0.53378 0.38515 1.00000
  Zr2 Zr 0.25000 0.95233 0.71163 1.00000
  Zr3 Zr 0.75000 0.04767 0.28837 1.00000
  Zr4 Zr 0.75000 0.66073 0.07865 1.00000
  Zr5 Zr 0.25000 0.46622 0.61485 1.00000
  Zr6 Zr 0.25000 0.33927 0.92135 1.00000
  P1 P 0.25000 0.74785 0.91368 1.00000
  P2 P 0.75000 0.25579 0.75083 1.00000
  P3 P 0.75000 0.75479 0.59035 1.00000
  P4 P 0.75000 0.25215 0.08632 1.00000
  P5 P 0.25000 0.24521 0.40965 1.00000
  P6 P 0.25000 0.74421 0.24917 1.00000
  Pd1 Pd 0.25000 0.99606 0.08994 1.00000
  Pd2 Pd 0.25000 0.85054 0.45688 1.00000
  Pd3 Pd 0.75000 0.60909 0.79891 1.00000
  Pd4 Pd 0.75000 0.14946 0.54312 1.00000
  Pd5 Pd 0.25000 0.39091 0.20109 1.00000
  Pd6 Pd 0.75000 0.00394 0.91006 1.00000
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