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Sr2Li2PmTl2

Alexandria ALEX

Alex-ID: agm024333113 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sr2Li2PmTl2
Alex-ID
agm024333113
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
233.39
ų
Cell a
11.2829
Å
Cell b
11.2829
Å
Cell c
11.2829
Å
α angle
25.45
°
β angle
25.45
°
γ angle
25.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Li2PmTl2
Sr
2.00 · 28.6%
Li
2.00 · 28.6%
Pm
1.00 · 14.3%
Tl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-0.2462
eV/atom
Corrected total energy
-18.4131
eV
Raw total energy
-18.4131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0926
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Sr2Tl Li2PmTl

Computed at

2025-04-18 12:19:25

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: agm024333113).

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 agm024333113
data_agm024333113
_cell_length_a     11.28289
_cell_length_b     11.28289
_cell_length_c     11.28289
_cell_angle_alpha  25.44501
_cell_angle_beta   25.44501
_cell_angle_gamma  25.44501
_cell_volume       233.39127
_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
  Sr1 Sr 0.88500 0.88500 0.88500 1.00000
  Sr2 Sr 0.11500 0.11500 0.11500 1.00000
  Li1 Li 0.38134 0.38134 0.38134 1.00000
  Li2 Li 0.61866 0.61866 0.61866 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.28199 0.28199 0.28199 1.00000
  Tl2 Tl 0.71801 0.71801 0.71801 1.00000
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