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Zr2ScPd3

Alexandria ALEX

Alex-ID: agm017668925 · Space group: P2_1/m (#11)

Basic Information

Formula
Zr2ScPd3
Alex-ID
agm017668925
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
230.03
ų
Cell a
7.1932
Å
Cell b
4.4618
Å
Cell c
7.1682
Å
α angle
90.00
°
β angle
90.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2ScPd3
Zr
4.00 · 33.3%
Sc
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.7180
eV/atom
Corrected total energy
-86.6291
eV
Raw total energy
-86.6291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4597_spg2

Decomposition

ZrSc5Pd6 ZrPd

Computed at

2025-04-15 09:22:08

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: agm017668925).

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 agm017668925
data_agm017668925
_cell_length_a     7.19316
_cell_length_b     4.46182
_cell_length_c     7.16821
_cell_angle_alpha  90.00000
_cell_angle_beta   90.94458
_cell_angle_gamma  90.00000
_cell_volume       230.02968
_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 0.02745 0.25000 0.30761 1.00000
  Zr2 Zr 0.97255 0.75000 0.69239 1.00000
  Zr3 Zr 0.64441 0.75000 0.35567 1.00000
  Zr4 Zr 0.35559 0.25000 0.64433 1.00000
  Sc1 Sc 0.30856 0.75000 0.02440 1.00000
  Sc2 Sc 0.69144 0.25000 0.97560 1.00000
  Pd1 Pd 0.42263 0.25000 0.24749 1.00000
  Pd2 Pd 0.57737 0.75000 0.75251 1.00000
  Pd3 Pd 0.24583 0.75000 0.42317 1.00000
  Pd4 Pd 0.75417 0.25000 0.57683 1.00000
  Pd5 Pd 0.08655 0.25000 0.91104 1.00000
  Pd6 Pd 0.91345 0.75000 0.08896 1.00000
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