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Sm4Mg3Tl

Alexandria ALEX

Alex-ID: agm050651680 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm4Mg3Tl
Alex-ID
agm050651680
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
227.73
ų
Cell a
8.6581
Å
Cell b
8.6581
Å
Cell c
8.6581
Å
α angle
143.55
°
β angle
143.55
°
γ angle
52.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Mg3Tl
Sm
4.00 · 50.0%
Mg
3.00 · 37.5%
Tl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.1784
eV/atom
Corrected total energy
-27.4716
eV
Raw total energy
-27.4716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6333
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

SmMg SmMgTl Sm

Computed at

2025-02-05 13:50:17

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: agm050651680).

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 agm050651680
data_agm050651680
_cell_length_a     8.65812
_cell_length_b     8.65812
_cell_length_c     8.65812
_cell_angle_alpha  143.55173
_cell_angle_beta   143.55173
_cell_angle_gamma  52.49814
_cell_volume       227.72927
_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 0.87262 0.37262 0.50000 1.00000
  Sm2 Sm 0.12738 0.62738 0.50000 1.00000
  Sm3 Sm 0.62738 0.12738 0.50000 1.00000
  Sm4 Sm 0.37262 0.87262 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.75195 0.75195 0.00000 1.00000
  Mg3 Mg 0.24805 0.24805 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
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