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Sm7Ho2Tm3

Alexandria ALEX

Alex-ID: agm026845022 · Space group: C2/m (#12)

Basic Information

Formula
Sm7Ho2Tm3
Alex-ID
agm026845022
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.94
ų
Cell a
17.3569
Å
Cell b
17.3569
Å
Cell c
6.1929
Å
α angle
86.58
°
β angle
93.42
°
γ angle
168.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm7Ho2Tm3
Sm
7.00 · 58.3%
Ho
2.00 · 16.7%
Tm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
0.0136
eV/atom
Corrected total energy
-55.4725
eV
Raw total energy
-55.4725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
15.3649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

Sm3(Ho2Tm)2 HoTm5 Sm

Computed at

2025-03-07 13:43:18

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: agm026845022).

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 agm026845022
data_agm026845022
_cell_length_a     17.35695
_cell_length_b     17.35695
_cell_length_c     6.19294
_cell_angle_alpha  86.58037
_cell_angle_beta   93.41963
_cell_angle_gamma  168.00828
_cell_volume       386.94105
_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 0.25062 0.74938 0.74916 1.00000
  Sm2 Sm 0.74938 0.25062 0.25084 1.00000
  Sm3 Sm 0.58529 0.41471 0.19283 1.00000
  Sm4 Sm 0.00000 0.00000 0.00000 1.00000
  Sm5 Sm 0.41471 0.58529 0.80717 1.00000
  Sm6 Sm 0.91605 0.08395 0.30576 1.00000
  Sm7 Sm 0.08395 0.91605 0.69424 1.00000
  Ho1 Ho 0.66718 0.33282 0.88733 1.00000
  Ho2 Ho 0.33282 0.66718 0.11267 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.16695 0.83305 0.38921 1.00000
  Tm3 Tm 0.83305 0.16695 0.61079 1.00000
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