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Sm8(HoTm)3

Alexandria ALEX

Alex-ID: agm005693115 · Space group: Immm (#71)

Basic Information

Formula
Sm8(HoTm)3
Alex-ID
agm005693115
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
456.68
ų
Cell a
5.6292
Å
Cell b
9.6676
Å
Cell c
9.6676
Å
α angle
101.85
°
β angle
73.07
°
γ angle
73.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8(HoTm)3
Sm
8.00 · 57.1%
Ho
3.00 · 21.4%
Tm
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1173
eV/atom
Formation energy
0.1136
eV/atom
Corrected total energy
-63.3483
eV
Raw total energy
-63.3483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
19.3054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Sm3(Ho2Tm)2 HoTm5 Sm

Computed at

2023-06-29 11:25:32.870146

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: agm005693115).

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 agm005693115
data_agm005693115
_cell_length_a     5.62924
_cell_length_b     9.66761
_cell_length_c     9.66761
_cell_angle_alpha  101.84997
_cell_angle_beta   73.07176
_cell_angle_gamma  73.07176
_cell_volume       456.68246
_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 0.65789 0.11852 0.56574 1.00000
  Sm2 Sm 0.34211 0.88148 0.43426 1.00000
  Sm3 Sm 0.65789 0.56574 0.11852 1.00000
  Sm4 Sm 0.34211 0.43426 0.88148 1.00000
  Sm5 Sm 0.83803 0.76532 0.55856 1.00000
  Sm6 Sm 0.16197 0.23468 0.44144 1.00000
  Sm7 Sm 0.83803 0.55856 0.76532 1.00000
  Sm8 Sm 0.16197 0.44144 0.23468 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.81991 0.18009 1.00000
  Ho3 Ho 1.00000 0.18009 0.81991 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.80115 0.19889 0.19889 1.00000
  Tm3 Tm 0.19885 0.80111 0.80111 1.00000
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