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SmHo2(ScTl)2

Alexandria ALEX

Alex-ID: agm024480324 · Space group: R-3m (#166)

Basic Information

Formula
SmHo2(ScTl)2
Alex-ID
agm024480324
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
192.10
ų
Cell a
5.2789
Å
Cell b
5.2789
Å
Cell c
8.5239
Å
α angle
72.03
°
β angle
107.97
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHo2(ScTl)2
Sm
1.00 · 14.3%
Ho
2.00 · 28.6%
Sc
2.00 · 28.6%
Tl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-0.2254
eV/atom
Corrected total energy
-32.8542
eV
Raw total energy
-32.8542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_65_spg2

Decomposition

SmHo8 HoScTl SmScTl

Computed at

2025-05-22 12:29:19

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: agm024480324).

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 agm024480324
data_agm024480324
_cell_length_a     5.27894
_cell_length_b     5.27894
_cell_length_c     8.52395
_cell_angle_alpha  72.02979
_cell_angle_beta   107.97021
_cell_angle_gamma  120.06365
_cell_volume       192.10286
_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 0.50000 1.00000
  Ho1 Ho 0.42924 0.57076 0.78756 1.00000
  Ho2 Ho 0.57076 0.42924 0.21244 1.00000
  Sc1 Sc 0.84375 0.15625 0.03118 1.00000
  Sc2 Sc 0.15625 0.84375 0.96882 1.00000
  Tl1 Tl 0.28040 0.71960 0.34117 1.00000
  Tl2 Tl 0.71960 0.28040 0.65883 1.00000
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