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Sm2Ho2Tm3

Alexandria ALEX

Alex-ID: agm017258637 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm2Ho2Tm3
Alex-ID
agm017258637
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
219.12
ų
Cell a
17.7183
Å
Cell b
17.7183
Å
Cell c
17.7183
Å
α angle
168.55
°
β angle
168.55
°
γ angle
16.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ho2Tm3
Sm
2.00 · 28.6%
Ho
2.00 · 28.6%
Tm
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
0.0249
eV/atom
Corrected total energy
-31.8446
eV
Raw total energy
-31.8446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_318_spg71

Decomposition

Sm3(Ho2Tm)2 HoTm5 Sm

Computed at

2025-06-28 01:04:19

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: agm017258637).

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 agm017258637
data_agm017258637
_cell_length_a     17.71827
_cell_length_b     17.71827
_cell_length_c     17.71827
_cell_angle_alpha  168.55191
_cell_angle_beta   168.55191
_cell_angle_gamma  16.21721
_cell_volume       219.11711
_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 0.85698 0.85698 0.00000 1.00000
  Sm2 Sm 0.14302 0.14302 0.00000 1.00000
  Ho1 Ho 0.57032 0.57032 0.00000 1.00000
  Ho2 Ho 0.42968 0.42968 0.00000 1.00000
  Tm1 Tm 0.71507 0.71507 0.00000 1.00000
  Tm2 Tm 0.28493 0.28493 0.00000 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
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