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Sm4HoTm

Alexandria ALEX

Alex-ID: agm070101798 · Space group: Cmmm (#65)

Basic Information

Formula
Sm4HoTm
Alex-ID
agm070101798
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
196.10
ų
Cell a
8.0186
Å
Cell b
8.0186
Å
Cell c
5.0735
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4HoTm
Sm
4.00 · 66.7%
Ho
1.00 · 16.7%
Tm
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
0.0225
eV/atom
Corrected total energy
-27.8088
eV
Raw total energy
-27.8088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
8.1235
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC4_1256_spg71

Decomposition

Sm3(Ho2Tm)2 HoTm5 Sm

Computed at

2025-04-15 22:04:59

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: agm070101798).

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 agm070101798
data_agm070101798
_cell_length_a     8.01860
_cell_length_b     8.01860
_cell_length_c     5.07354
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.04896
_cell_volume       196.10043
_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 0.16538 0.83462 0.00000 1.00000
  Sm2 Sm 0.83462 0.16538 0.00000 1.00000
  Sm3 Sm 0.66527 0.33473 0.50000 1.00000
  Sm4 Sm 0.33473 0.66527 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
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