Navigation

HEAS Data Platform · Materials Science Database

Y4ScPd12

Alexandria ALEX

Alex-ID: agm099596221 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Y4ScPd12
Alex-ID
agm099596221
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
316.30
ų
Cell a
8.3753
Å
Cell b
8.3753
Å
Cell c
4.5092
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4ScPd12
Y
4.00 · 23.5%
Sc
1.00 · 5.9%
Pd
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1149
eV/atom
Formation energy
-0.7561
eV/atom
Corrected total energy
-107.3519
eV
Raw total energy
-107.3519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Y4ScPd15 Y3Pd5 ScPd2

Computed at

2025-04-21 07:19:18

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: agm099596221).

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 agm099596221
data_agm099596221
_cell_length_a     8.37528
_cell_length_b     8.37528
_cell_length_c     4.50921
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.29946
_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
  Y1 Y 0.24375 0.24375 0.00000 1.00000
  Y2 Y 0.75625 0.24375 0.00000 1.00000
  Y3 Y 0.24375 0.75625 0.00000 1.00000
  Y4 Y 0.75625 0.75625 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.19540 0.50000 1.00000
  Pd2 Pd 0.00000 0.23473 0.50000 1.00000
  Pd3 Pd 0.50000 0.80460 0.50000 1.00000
  Pd4 Pd 0.00000 0.76527 0.50000 1.00000
  Pd5 Pd 0.19540 0.50000 0.50000 1.00000
  Pd6 Pd 0.80460 0.50000 0.50000 1.00000
  Pd7 Pd 0.23473 0.00000 0.50000 1.00000
  Pd8 Pd 0.76527 0.00000 0.50000 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.00000 0.50000 0.00000 1.00000
  Pd11 Pd 0.50000 0.00000 0.00000 1.00000
  Pd12 Pd 0.00000 0.00000 0.00000 1.00000
Get direct link