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Na2SmTl3

Alexandria ALEX

Alex-ID: agm037284635 · Space group: P2/m (#10)

Basic Information

Formula
Na2SmTl3
Alex-ID
agm037284635
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
168.34
ų
Cell a
5.6557
Å
Cell b
3.5305
Å
Cell c
8.7223
Å
α angle
90.00
°
β angle
104.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SmTl3
Na
2.00 · 33.3%
Sm
1.00 · 16.7%
Tl
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-0.1984
eV/atom
Corrected total energy
-15.6510
eV
Raw total energy
-15.6510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0378
eV
DOS at Fermi level
3.2859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

NaSmTl2 NaTl

Computed at

2025-04-13 16:56:53

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: agm037284635).

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 agm037284635
data_agm037284635
_cell_length_a     5.65565
_cell_length_b     3.53051
_cell_length_c     8.72227
_cell_angle_alpha  90.00000
_cell_angle_beta   104.86027
_cell_angle_gamma  90.00000
_cell_volume       168.33539
_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
  Na1 Na 0.61098 0.00000 0.33651 1.00000
  Na2 Na 0.38902 0.00000 0.66349 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.10229 0.50000 0.33753 1.00000
  Tl3 Tl 0.89771 0.50000 0.66247 1.00000
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