Navigation

HEAS Data Platform · Materials Science Database

Sm3(TlBr)2

Alexandria ALEX

Alex-ID: agm003304523 · Space group: C2/m (#12)

Basic Information

Formula
Sm3(TlBr)2
Alex-ID
agm003304523
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.87
ų
Cell a
4.4598
Å
Cell b
6.1354
Å
Cell c
9.0724
Å
α angle
107.51
°
β angle
90.00
°
γ angle
111.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(TlBr)2
Sm
3.00 · 42.9%
Tl
2.00 · 28.6%
Br
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2032
eV/atom
Formation energy
-0.7422
eV/atom
Corrected total energy
-27.4443
eV
Raw total energy
-27.4443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0756
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_241_spg2

Decomposition

SmBr3 Sm5Tl3Br SmTl

Computed at

2022-01-23 05:08:34.644147

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: agm003304523).

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 agm003304523
data_agm003304523
_cell_length_a     4.45978
_cell_length_b     6.13540
_cell_length_c     9.07240
_cell_angle_alpha  107.51335
_cell_angle_beta   90.00191
_cell_angle_gamma  111.31055
_cell_volume       218.87154
_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 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.75549 0.51105 0.29217 1.00000
  Sm3 Sm 0.24451 0.48895 0.70783 1.00000
  Tl1 Tl 0.66458 0.32920 0.90216 1.00000
  Tl2 Tl 0.33542 0.67080 0.09784 1.00000
  Br1 Br 0.89944 0.79877 0.63397 1.00000
  Br2 Br 0.10056 0.20123 0.36603 1.00000
Get direct link