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Sm2Ho2Tl3

Alexandria ALEX

Alex-ID: agm003305751 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Ho2Tl3
Alex-ID
agm003305751
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.68
ų
Cell a
3.7982
Å
Cell b
8.5725
Å
Cell c
6.5367
Å
α angle
95.43
°
β angle
73.13
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ho2Tl3
Sm
2.00 · 28.6%
Ho
2.00 · 28.6%
Tl
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1016
eV/atom
Formation energy
-0.2415
eV/atom
Corrected total energy
-27.3933
eV
Raw total energy
-27.3933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
7.2274
Total magnetisation
0.3902
μB

Additional Information

Prototype ID

A2B2C3_213_spg12

Decomposition

Sm3Ho2Tl3 Sm2Ho3Tl4 Sm5Tl3

Computed at

2022-02-03 23:32:46.459525

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: agm003305751).

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 agm003305751
data_agm003305751
_cell_length_a     3.79819
_cell_length_b     8.57255
_cell_length_c     6.53669
_cell_angle_alpha  95.42849
_cell_angle_beta   73.12872
_cell_angle_gamma  90.04270
_cell_volume       202.68153
_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 0.70446 0.84292 0.59252 1.00000
  Sm2 Sm 0.29554 0.15708 0.40748 1.00000
  Ho1 Ho 0.56538 0.28331 0.86905 1.00000
  Ho2 Ho 0.43462 0.71669 0.13095 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.85300 0.45494 0.29378 1.00000
  Tl3 Tl 0.14700 0.54506 0.70622 1.00000
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