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Sm4Ho3

Alexandria ALEX

Alex-ID: agm010168093 · Space group: P6_3/m (#176)

Basic Information

Formula
Sm4Ho3
Alex-ID
agm010168093
Elements
2
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
460.23
ų
Cell a
9.6207
Å
Cell b
9.6207
Å
Cell c
5.7416
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Ho3
Sm
8.00 · 57.1%
Ho
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
0.0218
eV/atom
Corrected total energy
-64.9541
eV
Raw total energy
-64.9541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0335
eV
DOS at Fermi level
25.3014
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

A3B4_2099_spg2

Decomposition

Sm2Ho7 Sm

Computed at

2024-05-10 15:45:47.599201

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: agm010168093).

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 agm010168093
data_agm010168093
_cell_length_a     9.62065
_cell_length_b     9.62065
_cell_length_c     5.74158
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       460.22601
_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 0.37957 0.90424 0.75000 1.00000
  Sm2 Sm 0.62043 0.09576 0.25000 1.00000
  Sm3 Sm 0.66667 0.33333 0.75000 1.00000
  Sm4 Sm 0.47533 0.37957 0.25000 1.00000
  Sm5 Sm 0.09576 0.47533 0.75000 1.00000
  Sm6 Sm 0.90424 0.52467 0.25000 1.00000
  Sm7 Sm 0.52467 0.62043 0.75000 1.00000
  Sm8 Sm 0.33333 0.66667 0.25000 1.00000
  Ho1 Ho 0.18774 0.95323 0.25000 1.00000
  Ho2 Ho 0.81226 0.04677 0.75000 1.00000
  Ho3 Ho 0.23451 0.18774 0.75000 1.00000
  Ho4 Ho 0.04677 0.23451 0.25000 1.00000
  Ho5 Ho 0.95323 0.76549 0.75000 1.00000
  Ho6 Ho 0.76549 0.81226 0.25000 1.00000
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