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Sm3Ho3Tl2Pt

Alexandria ALEX

Alex-ID: agm033018989 · Space group: P-62m (#189)

Basic Information

Formula
Sm3Ho3Tl2Pt
Alex-ID
agm033018989
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
258.58
ų
Cell a
8.7265
Å
Cell b
8.7265
Å
Cell c
3.9209
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ho3Tl2Pt
Sm
3.00 · 33.3%
Ho
3.00 · 33.3%
Tl
2.00 · 22.2%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-0.4826
eV/atom
Corrected total energy
-43.0701
eV
Raw total energy
-43.0701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_56_spg1

Decomposition

Sm5Tl3 Ho4TlPt Ho2Pt Sm

Computed at

2025-02-13 09:07:48

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: agm033018989).

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 agm033018989
data_agm033018989
_cell_length_a     8.72651
_cell_length_b     8.72651
_cell_length_c     3.92093
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       258.58324
_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 0.60172 0.60172 0.00000 1.00000
  Sm2 Sm 0.39828 0.00000 0.00000 1.00000
  Sm3 Sm 0.00000 0.39828 0.00000 1.00000
  Ho1 Ho 0.00000 0.76006 0.50000 1.00000
  Ho2 Ho 0.76006 0.00000 0.50000 1.00000
  Ho3 Ho 0.23994 0.23994 0.50000 1.00000
  Tl1 Tl 0.33333 0.66667 0.50000 1.00000
  Tl2 Tl 0.66667 0.33333 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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