Navigation

HEAS Data Platform · Materials Science Database

Sm3(HoTm)2

Alexandria ALEX

Alex-ID: agm016576249 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm3(HoTm)2
Alex-ID
agm016576249
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
222.83
ų
Cell a
17.7200
Å
Cell b
17.7200
Å
Cell c
17.7200
Å
α angle
168.46
°
β angle
168.46
°
γ angle
16.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(HoTm)2
Sm
3.00 · 42.9%
Ho
2.00 · 28.6%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
0.0222
eV/atom
Corrected total energy
-32.1154
eV
Raw total energy
-32.1154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

Sm3(Ho2Tm)2 HoTm5 Sm

Computed at

2025-05-29 09:59:19

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: agm016576249).

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 agm016576249
data_agm016576249
_cell_length_a     17.72002
_cell_length_b     17.72002
_cell_length_c     17.72002
_cell_angle_alpha  168.45566
_cell_angle_beta   168.45566
_cell_angle_gamma  16.35402
_cell_volume       222.83223
_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 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.85722 0.85722 0.00000 1.00000
  Sm3 Sm 0.14278 0.14278 0.00000 1.00000
  Ho1 Ho 0.71468 0.71468 0.00000 1.00000
  Ho2 Ho 0.28532 0.28532 0.00000 1.00000
  Tm1 Tm 0.57127 0.57127 0.00000 1.00000
  Tm2 Tm 0.42873 0.42873 0.00000 1.00000
Get direct link