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Sm6Ho2Tm

Alexandria ALEX

Alex-ID: agm003482736 · Space group: C2/c (#15)

Basic Information

Formula
Sm6Ho2Tm
Alex-ID
agm003482736
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
594.79
ų
Cell a
6.6462
Å
Cell b
9.6534
Å
Cell c
9.6534
Å
α angle
96.66
°
β angle
80.23
°
γ angle
80.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Ho2Tm
Sm
12.00 · 66.7%
Ho
4.00 · 22.2%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1218
eV/atom
Formation energy
0.1191
eV/atom
Corrected total energy
-81.7949
eV
Raw total energy
-81.7949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
24.5986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1484_spg15

Decomposition

Sm3(Ho2Tm)2 Sm

Computed at

2022-03-10 22:17:16.646936

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: agm003482736).

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 agm003482736
data_agm003482736
_cell_length_a     6.64617
_cell_length_b     9.65343
_cell_length_c     9.65343
_cell_angle_alpha  96.65822
_cell_angle_beta   80.22973
_cell_angle_gamma  80.22973
_cell_volume       594.79360
_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 0.50518 0.64696 0.28040 1.00000
  Sm2 Sm 0.99482 0.71960 0.35304 1.00000
  Sm3 Sm 0.49482 0.35304 0.71960 1.00000
  Sm4 Sm 0.00518 0.28040 0.64696 1.00000
  Sm5 Sm 0.72185 0.06017 0.46182 1.00000
  Sm6 Sm 0.77815 0.53818 0.93983 1.00000
  Sm7 Sm 0.27815 0.93983 0.53818 1.00000
  Sm8 Sm 0.22185 0.46182 0.06017 1.00000
  Sm9 Sm 0.31821 0.77714 0.95777 1.00000
  Sm10 Sm 0.18179 0.04223 0.22286 1.00000
  Sm11 Sm 0.68179 0.22286 0.04223 1.00000
  Sm12 Sm 0.81821 0.95777 0.77714 1.00000
  Ho1 Ho 0.13314 0.62029 0.66606 1.00000
  Ho2 Ho 0.36686 0.33394 0.37971 1.00000
  Ho3 Ho 0.86686 0.37971 0.33394 1.00000
  Ho4 Ho 0.63314 0.66606 0.62029 1.00000
  Tm1 Tm 0.25000 0.11877 0.88123 1.00000
  Tm2 Tm 0.75000 0.88123 0.11877 1.00000
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