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Ho3Sc(SnPd2)4

Alexandria ALEX

Alex-ID: agm050636772 · Space group: R-3m (#166)

Basic Information

Formula
Ho3Sc(SnPd2)4
Alex-ID
agm050636772
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
305.18
ų
Cell a
4.7347
Å
Cell b
4.7347
Å
Cell c
15.9694
Å
α angle
81.56
°
β angle
98.44
°
γ angle
120.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Sc(SnPd2)4
Ho
3.00 · 18.8%
Sc
1.00 · 6.3%
Sn
4.00 · 25.0%
Pd
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.8730
eV/atom
Corrected total energy
-91.5894
eV
Raw total energy
-91.5894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
9.1162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_28_spg166

Decomposition

HoSnPd2 ScSnPd2

Computed at

2025-01-21 21:29:42

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: agm050636772).

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 agm050636772
data_agm050636772
_cell_length_a     4.73473
_cell_length_b     4.73473
_cell_length_c     15.96936
_cell_angle_alpha  81.56061
_cell_angle_beta   98.43939
_cell_angle_gamma  120.12058
_cell_volume       305.18298
_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 0.24889 0.75111 0.74612 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Ho3 Ho 0.75111 0.24889 0.25388 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.37535 0.62465 0.12648 1.00000
  Sn2 Sn 0.62465 0.37535 0.87352 1.00000
  Sn3 Sn 0.12578 0.87422 0.37810 1.00000
  Sn4 Sn 0.87422 0.12578 0.62190 1.00000
  Pd1 Pd 0.06123 0.93877 0.18522 1.00000
  Pd2 Pd 0.30995 0.69005 0.93040 1.00000
  Pd3 Pd 0.81360 0.18640 0.44280 1.00000
  Pd4 Pd 0.55874 0.44126 0.67660 1.00000
  Pd5 Pd 0.44126 0.55874 0.32340 1.00000
  Pd6 Pd 0.69005 0.30995 0.06960 1.00000
  Pd7 Pd 0.18640 0.81360 0.55720 1.00000
  Pd8 Pd 0.93877 0.06123 0.81478 1.00000
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