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Sm3TlGe

Alexandria ALEX

Alex-ID: agm005809199 · Space group: Fmmm (#69)

Basic Information

Formula
Sm3TlGe
Alex-ID
agm005809199
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
284.43
ų
Cell a
6.0135
Å
Cell b
6.0135
Å
Cell c
9.0452
Å
α angle
102.73
°
β angle
102.73
°
γ angle
109.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3TlGe
Sm
6.00 · 60.0%
Tl
2.00 · 20.0%
Ge
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0958
eV/atom
Formation energy
-0.4602
eV/atom
Corrected total energy
-46.9103
eV
Raw total energy
-46.9103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
10.3187
Total magnetisation
0.0032
μB

Additional Information

Prototype ID

ABC3_7305_spg69

Decomposition

Sm5Tl3 Sm4Ge3

Computed at

2023-07-04 01:14:26.862989

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: agm005809199).

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 agm005809199
data_agm005809199
_cell_length_a     6.01349
_cell_length_b     6.01349
_cell_length_c     9.04517
_cell_angle_alpha  102.73269
_cell_angle_beta   102.73269
_cell_angle_gamma  109.72559
_cell_volume       284.42646
_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 0.19042 0.69042 0.88080 1.00000
  Sm2 Sm 0.80958 0.30958 0.11920 1.00000
  Sm3 Sm 0.20554 0.07994 0.28614 1.00000
  Sm4 Sm 0.42006 0.29446 0.71386 1.00000
  Sm5 Sm 0.79446 0.92006 0.71386 1.00000
  Sm6 Sm 0.57994 0.70554 0.28614 1.00000
  Tl1 Tl 0.78973 0.28973 0.50010 1.00000
  Tl2 Tl 0.21027 0.71027 0.49990 1.00000
  Ge1 Ge 0.74997 0.75003 1.00000 1.00000
  Ge2 Ge 0.25003 0.24997 0.00000 1.00000
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