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Sm(TlBr3)2

Alexandria ALEX

Alex-ID: agm003501037 · Space group: Amm2 (#38)

Basic Information

Formula
Sm(TlBr3)2
Alex-ID
agm003501037
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
277.42
ų
Cell a
4.2269
Å
Cell b
8.4098
Å
Cell c
8.8649
Å
α angle
118.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(TlBr3)2
Sm
1.00 · 11.1%
Tl
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1217
eV/atom
Formation energy
-1.1255
eV/atom
Corrected total energy
-29.6224
eV
Raw total energy
-29.6224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9056
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_681_spg38

Decomposition

TlBr2 Sm2TlBr7 SmTl2Br5

Computed at

2022-02-23 13:43:53.870247

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: agm003501037).

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 agm003501037
data_agm003501037
_cell_length_a     4.22689
_cell_length_b     8.40980
_cell_length_c     8.86486
_cell_angle_alpha  118.31593
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.41619
_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 0.50000 0.98802 0.00000 1.00000
  Tl1 Tl 0.00000 0.32639 0.67213 1.00000
  Tl2 Tl 0.00000 0.65426 0.32787 1.00000
  Br1 Br 0.50000 0.61618 0.00000 1.00000
  Br2 Br 0.50000 0.40082 0.38861 1.00000
  Br3 Br 0.50000 0.01221 0.61139 1.00000
  Br4 Br 0.00000 0.23811 1.00000 1.00000
  Br5 Br 0.00000 0.76183 0.75961 1.00000
  Br6 Br 0.00000 0.00221 0.24039 1.00000
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