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Sm6Tl2HO

Alexandria ALEX

Alex-ID: agm007239279 · Space group: Fm-3m (#225)

Basic Information

Formula
Sm6Tl2HO
Alex-ID
agm007239279
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
241.94
ų
Cell a
6.9942
Å
Cell b
6.9942
Å
Cell c
6.9942
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Tl2HO
Sm
6.00 · 60.0%
Tl
2.00 · 20.0%
H
1.00 · 10.0%
O
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
-0.8892
eV/atom
Corrected total energy
-50.1636
eV
Raw total energy
-49.4613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6136
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Sm2TlH2 Sm5Tl3 Sm3TlO Sm

Computed at

2024-07-10 00:12:53.650537

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: agm007239279).

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 agm007239279
data_agm007239279
_cell_length_a     6.99424
_cell_length_b     6.99424
_cell_length_c     6.99424
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       241.93980
_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 0.74680 0.74680 0.25320 1.00000
  Sm2 Sm 0.74680 0.25320 0.25320 1.00000
  Sm3 Sm 0.74680 0.25320 0.74680 1.00000
  Sm4 Sm 0.25320 0.74680 0.25320 1.00000
  Sm5 Sm 0.25320 0.74680 0.74680 1.00000
  Sm6 Sm 0.25320 0.25320 0.74680 1.00000
  Tl1 Tl 0.75000 0.75000 0.75000 1.00000
  Tl2 Tl 0.25000 0.25000 0.25000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
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