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Sm3Tl2H9

Alexandria ALEX

Alex-ID: agm006198510 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Tl2H9
Alex-ID
agm006198510
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.48
ų
Cell a
4.6337
Å
Cell b
7.3066
Å
Cell c
6.0169
Å
α angle
107.37
°
β angle
89.96
°
γ angle
108.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Tl2H9
Tl
2.00 · 14.3%
Sm
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.3633
eV/atom
Formation energy
-0.2171
eV/atom
Corrected total energy
-51.1001
eV
Raw total energy
-51.1001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0393
eV
DOS at Fermi level
2.8122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_790_spg1

Decomposition

SmH3 Tl

Computed at

2024-02-02 11:07:02

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: agm006198510).

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 agm006198510
data_agm006198510
_cell_length_a     4.63366
_cell_length_b     7.30656
_cell_length_c     6.01690
_cell_angle_alpha  107.36909
_cell_angle_beta   89.96013
_cell_angle_gamma  108.41174
_cell_volume       183.47998
_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
  Tl1 Tl 0.29526 0.59206 0.72724 1.00000
  Tl2 Tl 0.70474 0.40794 0.27276 1.00000
  Sm1 Sm 0.38914 0.77832 0.29635 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.61086 0.22168 0.70365 1.00000
  H1 H 0.89059 0.78170 0.21945 1.00000
  H2 H 0.77692 0.07501 0.35422 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.22307 0.92499 0.64578 1.00000
  H5 H 0.70128 0.92419 0.64566 1.00000
  H6 H 0.29872 0.07581 0.35434 1.00000
  H7 H 0.10941 0.21830 0.78055 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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