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HoSc6Sn2H

Alexandria ALEX

Alex-ID: agm007198797 · Space group: P1 (#1)

Basic Information

Formula
HoSc6Sn2H
Alex-ID
agm007198797
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
219.73
ų
Cell a
5.1015
Å
Cell b
6.1860
Å
Cell c
8.0379
Å
α angle
81.56
°
β angle
71.65
°
γ angle
65.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoSc6Sn2H
Ho
1.00 · 10.0%
Sc
6.00 · 60.0%
Sn
2.00 · 20.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0610
eV/atom
Formation energy
-0.4303
eV/atom
Corrected total energy
-58.1161
eV
Raw total energy
-58.1161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0608
eV
DOS at Fermi level
8.5432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_408_spg1

Decomposition

Ho3Sc2Sn3 Sc5Sn3 ScH2 Sc

Computed at

2024-03-26 13:47:47

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: agm007198797).

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 agm007198797
data_agm007198797
_cell_length_a     5.10150
_cell_length_b     6.18596
_cell_length_c     8.03794
_cell_angle_alpha  81.55588
_cell_angle_beta   71.65347
_cell_angle_gamma  65.89780
_cell_volume       219.72597
_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 0.99503 0.50708 0.51628 1.00000
  Sc1 Sc 0.09276 0.75449 0.08610 1.00000
  Sc2 Sc 0.72889 0.12070 0.43309 1.00000
  Sc3 Sc 0.34383 0.12807 0.18928 1.00000
  Sc4 Sc 0.65289 0.88955 0.84536 1.00000
  Sc5 Sc 0.26539 0.88901 0.59511 1.00000
  Sc6 Sc 0.90207 0.26223 0.94408 1.00000
  Sn1 Sn 0.58882 0.59407 0.25155 1.00000
  Sn2 Sn 0.40784 0.41651 0.77870 1.00000
  H1 H 0.02250 0.93829 0.86044 1.00000
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