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Sm2Ho8Sc3

Alexandria ALEX

Alex-ID: agm005606314 · Space group: P-1 (#2)

Basic Information

Formula
Sm2Ho8Sc3
Alex-ID
agm005606314
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
387.69
ų
Cell a
6.0409
Å
Cell b
6.0284
Å
Cell c
10.9829
Å
α angle
79.53
°
β angle
89.97
°
γ angle
99.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ho8Sc3
Sm
2.00 · 15.4%
Ho
8.00 · 61.5%
Sc
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
0.0456
eV/atom
Corrected total energy
-64.4771
eV
Raw total energy
-64.4771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.5489
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C8_364_spg2

Decomposition

Sm2Ho7 SmHo5 Sc

Computed at

2023-06-16 09:02:51.516571

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: agm005606314).

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 agm005606314
data_agm005606314
_cell_length_a     6.04088
_cell_length_b     6.02839
_cell_length_c     10.98285
_cell_angle_alpha  79.52649
_cell_angle_beta   89.97330
_cell_angle_gamma  99.52004
_cell_volume       387.68775
_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
  Sm1 Sm 0.76935 0.61566 0.53928 1.00000
  Sm2 Sm 0.23065 0.38434 0.46072 1.00000
  Ho1 Ho 0.08201 0.45940 0.14721 1.00000
  Ho2 Ho 0.91799 0.54060 0.85279 1.00000
  Ho3 Ho 0.15917 0.92412 0.29954 1.00000
  Ho4 Ho 0.84083 0.07588 0.70046 1.00000
  Ho5 Ho 0.30762 0.84621 0.62157 1.00000
  Ho6 Ho 0.37930 0.30670 0.77946 1.00000
  Ho7 Ho 0.62070 0.69330 0.22054 1.00000
  Ho8 Ho 0.69238 0.15379 0.37843 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.53880 0.22705 0.07309 1.00000
  Sc3 Sc 0.46120 0.77295 0.92691 1.00000
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