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HoSc2Pd3

Alexandria ALEX

Alex-ID: agm017659784 · Space group: C2/m (#12)

Basic Information

Formula
HoSc2Pd3
Alex-ID
agm017659784
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.28
ų
Cell a
7.0404
Å
Cell b
7.0404
Å
Cell c
11.1059
Å
α angle
66.91
°
β angle
113.09
°
γ angle
151.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoSc2Pd3
Ho
2.00 · 16.7%
Sc
4.00 · 33.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.8752
eV/atom
Corrected total energy
-76.1427
eV
Raw total energy
-76.1427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
7.5878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1132_spg12

Decomposition

HoSc4Pd5 HoPd

Computed at

2025-04-15 09:01:59

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: agm017659784).

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 agm017659784
data_agm017659784
_cell_length_a     7.04041
_cell_length_b     7.04041
_cell_length_c     11.10591
_cell_angle_alpha  66.91141
_cell_angle_beta   113.08859
_cell_angle_gamma  151.62265
_cell_volume       239.27639
_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
  Ho1 Ho 0.53642 0.46358 0.17818 1.00000
  Ho2 Ho 0.46358 0.53642 0.82182 1.00000
  Sc1 Sc 0.12947 0.87053 0.49373 1.00000
  Sc2 Sc 0.87053 0.12947 0.50627 1.00000
  Sc3 Sc 0.20523 0.79477 0.83957 1.00000
  Sc4 Sc 0.79477 0.20523 0.16043 1.00000
  Pd1 Pd 0.88142 0.11858 0.97462 1.00000
  Pd2 Pd 0.11858 0.88142 0.02538 1.00000
  Pd3 Pd 0.44436 0.55564 0.36106 1.00000
  Pd4 Pd 0.55564 0.44436 0.63894 1.00000
  Pd5 Pd 0.22342 0.77658 0.31380 1.00000
  Pd6 Pd 0.77658 0.22342 0.68620 1.00000
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