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SmTl(GeI4)2

Alexandria ALEX

Alex-ID: agm004898568 · Space group: P-1 (#2)

Basic Information

Formula
SmTl(GeI4)2
Alex-ID
agm004898568
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
531.25
ų
Cell a
7.7126
Å
Cell b
7.2384
Å
Cell c
9.5603
Å
α angle
87.01
°
β angle
86.14
°
γ angle
87.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTl(GeI4)2
Sm
1.00 · 8.3%
Tl
1.00 · 8.3%
Ge
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
-0.6776
eV/atom
Corrected total energy
-36.8567
eV
Raw total energy
-36.8567
eV

Electronic Structure

Indirect band gap
1.8754
eV
Direct band gap
1.9868
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_313_spg2

Decomposition

TlI SmI3 GeI2

Computed at

2023-01-01 22:26:06.298768

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: agm004898568).

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 agm004898568
data_agm004898568
_cell_length_a     7.71263
_cell_length_b     7.23844
_cell_length_c     9.56027
_cell_angle_alpha  87.01259
_cell_angle_beta   86.13872
_cell_angle_gamma  87.23572
_cell_volume       531.25365
_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
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.47164 0.46436 0.74329 1.00000
  Ge2 Ge 0.52836 0.53564 0.25671 1.00000
  I1 I 0.17192 0.74849 0.22706 1.00000
  I2 I 0.67151 0.75582 0.02085 1.00000
  I3 I 0.83733 0.25762 0.22718 1.00000
  I4 I 0.82808 0.25151 0.77294 1.00000
  I5 I 0.32849 0.24418 0.97915 1.00000
  I6 I 0.16267 0.74238 0.77282 1.00000
  I7 I 0.63861 0.72542 0.47125 1.00000
  I8 I 0.36139 0.27458 0.52875 1.00000
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