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HEAS Data Platform · Materials Science Database

ErSiPd5

Alexandria ALEX

Alex-ID: agm003758741 · Space group: C2/c (#15)

Basic Information

Formula
ErSiPd5
Alex-ID
agm003758741
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
248.50
ų
Cell a
5.5912
Å
Cell b
5.5912
Å
Cell c
9.4292
Å
α angle
66.88
°
β angle
66.88
°
γ angle
77.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSiPd5
Er
2.00 · 14.3%
Si
2.00 · 14.3%
Pd
10.00 · 71.4%

Energy & Stability

Energy above hull
0.3212
eV/atom
Formation energy
-0.5190
eV/atom
Corrected total energy
-79.1662
eV
Raw total energy
-79.1662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0798
eV
DOS at Fermi level
5.4910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_399_spg15

Decomposition

Er3(Si3Pd10)2 SiPd3 Er8SiPd24

Computed at

2022-04-19 20:19:51.411953

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: agm003758741).

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 agm003758741
data_agm003758741
_cell_length_a     5.59123
_cell_length_b     5.59123
_cell_length_c     9.42915
_cell_angle_alpha  66.87836
_cell_angle_beta   66.87836
_cell_angle_gamma  77.13802
_cell_volume       248.50191
_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
  Er1 Er 0.67632 0.32368 0.25000 1.00000
  Er2 Er 0.32368 0.67632 0.75000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.62326 0.83527 0.24380 1.00000
  Pd2 Pd 0.24672 0.52782 0.49716 1.00000
  Pd3 Pd 0.83527 0.62326 0.74380 1.00000
  Pd4 Pd 0.09550 0.90450 0.25000 1.00000
  Pd5 Pd 0.47218 0.75328 0.00284 1.00000
  Pd6 Pd 0.52782 0.24672 0.99716 1.00000
  Pd7 Pd 0.90450 0.09550 0.75000 1.00000
  Pd8 Pd 0.16473 0.37674 0.25620 1.00000
  Pd9 Pd 0.75328 0.47218 0.50284 1.00000
  Pd10 Pd 0.37674 0.16473 0.75620 1.00000
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