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Sm2Ho4Tm5

Alexandria ALEX

Alex-ID: agm005649366 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Ho4Tm5
Alex-ID
agm005649366
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.59
ų
Cell a
3.5218
Å
Cell b
9.3259
Å
Cell c
11.6897
Å
α angle
106.39
°
β angle
81.36
°
γ angle
112.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ho4Tm5
Sm
2.00 · 18.2%
Ho
4.00 · 36.4%
Tm
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
0.0229
eV/atom
Corrected total energy
-49.8668
eV
Raw total energy
-49.8668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_541_spg12

Decomposition

Sm3(Ho2Tm)2 Sm2Ho7 HoTm5

Computed at

2023-06-24 08:33:47.950621

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: agm005649366).

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 agm005649366
data_agm005649366
_cell_length_a     3.52183
_cell_length_b     9.32588
_cell_length_c     11.68973
_cell_angle_alpha  106.39194
_cell_angle_beta   81.36190
_cell_angle_gamma  112.21347
_cell_volume       340.58721
_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 0.86354 0.27104 0.81704 1.00000
  Sm2 Sm 0.13646 0.72896 0.18296 1.00000
  Ho1 Ho 0.77146 0.45366 0.36432 1.00000
  Ho2 Ho 0.31498 0.36127 0.09232 1.00000
  Ho3 Ho 0.22854 0.54634 0.63568 1.00000
  Ho4 Ho 0.68502 0.63873 0.90768 1.00000
  Tm1 Tm 0.95482 0.09171 0.27340 1.00000
  Tm2 Tm 0.04518 0.90829 0.72660 1.00000
  Tm3 Tm 0.59049 0.81902 0.45620 1.00000
  Tm4 Tm 0.50000 0.00000 0.00000 1.00000
  Tm5 Tm 0.40951 0.18098 0.54380 1.00000
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