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HEAS Data Platform · Materials Science Database

Sm5Ho2Tm5

Alexandria ALEX

Alex-ID: agm005649544 · Space group: C2/m (#12)

Basic Information

Formula
Sm5Ho2Tm5
Alex-ID
agm005649544
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.91
ų
Cell a
5.0141
Å
Cell b
7.9306
Å
Cell c
10.6743
Å
α angle
72.76
°
β angle
76.42
°
γ angle
71.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Ho2Tm5
Sm
5.00 · 41.7%
Ho
2.00 · 16.7%
Tm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
0.0234
eV/atom
Corrected total energy
-54.8517
eV
Raw total energy
-54.8517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
17.2400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Sm3(Ho2Tm)2 HoTm5 Sm

Computed at

2023-06-19 07:23:26.830118

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: agm005649544).

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 agm005649544
data_agm005649544
_cell_length_a     5.01406
_cell_length_b     7.93060
_cell_length_c     10.67434
_cell_angle_alpha  72.76379
_cell_angle_beta   76.41635
_cell_angle_gamma  71.57151
_cell_volume       379.91032
_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 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.33422 0.33239 0.99918 1.00000
  Sm3 Sm 0.41580 0.91785 0.25055 1.00000
  Sm4 Sm 0.58420 0.08215 0.74945 1.00000
  Sm5 Sm 0.66578 0.66761 0.00082 1.00000
  Ho1 Ho 0.91675 0.41797 0.74853 1.00000
  Ho2 Ho 0.08325 0.58203 0.25147 1.00000
  Tm1 Tm 0.83209 0.83480 0.50102 1.00000
  Tm2 Tm 0.25098 0.75011 0.74794 1.00000
  Tm3 Tm 0.74902 0.24989 0.25206 1.00000
  Tm4 Tm 0.16791 0.16520 0.49898 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
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