Navigation

HEAS Data Platform · Materials Science Database

ZrSbPd

Alexandria ALEX

Alex-ID: agm005650152 · Space group: P2_1/m (#11)

Basic Information

Formula
ZrSbPd
Alex-ID
agm005650152
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
361.66
ų
Cell a
4.2236
Å
Cell b
7.0576
Å
Cell c
12.1376
Å
α angle
88.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSbPd
Zr
6.00 · 33.3%
Sb
6.00 · 33.3%
Pd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-0.7205
eV/atom
Corrected total energy
-120.1500
eV
Raw total energy
-120.1500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

ZrSbPd

Computed at

2023-06-18 15:31:43.248583

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: agm005650152).

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 agm005650152
data_agm005650152
_cell_length_a     4.22355
_cell_length_b     7.05758
_cell_length_c     12.13763
_cell_angle_alpha  88.38192
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       361.65520
_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 0.52713 0.38549 1.00000
  Zr2 Zr 0.25000 0.97216 0.70464 1.00000
  Zr3 Zr 0.75000 0.02784 0.29536 1.00000
  Zr4 Zr 0.75000 0.66701 0.07941 1.00000
  Zr5 Zr 0.25000 0.47287 0.61451 1.00000
  Zr6 Zr 0.25000 0.33299 0.92059 1.00000
  Sb1 Sb 0.25000 0.75336 0.91123 1.00000
  Sb2 Sb 0.75000 0.26677 0.75241 1.00000
  Sb3 Sb 0.75000 0.76624 0.58473 1.00000
  Sb4 Sb 0.75000 0.24664 0.08877 1.00000
  Sb5 Sb 0.25000 0.23376 0.41527 1.00000
  Sb6 Sb 0.25000 0.73323 0.24759 1.00000
  Pd1 Pd 0.25000 0.99649 0.08634 1.00000
  Pd2 Pd 0.25000 0.84294 0.45415 1.00000
  Pd3 Pd 0.75000 0.62650 0.79786 1.00000
  Pd4 Pd 0.75000 0.15706 0.54585 1.00000
  Pd5 Pd 0.25000 0.37350 0.20214 1.00000
  Pd6 Pd 0.75000 0.00351 0.91366 1.00000
Get direct link