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Sm6Mg5Tl

Alexandria ALEX

Alex-ID: agm006111226 · Space group: Cmmm (#65)

Basic Information

Formula
Sm6Mg5Tl
Alex-ID
agm006111226
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
342.13
ų
Cell a
5.4418
Å
Cell b
7.6790
Å
Cell c
8.6276
Å
α angle
90.00
°
β angle
71.62
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Mg5Tl
Mg
5.00 · 41.7%
Tl
1.00 · 8.3%
Sm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.1508
eV/atom
Corrected total energy
-40.4905
eV
Raw total energy
-40.4905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

SmMg SmMgTl Sm

Computed at

2023-09-17 13:04:22.364318

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: agm006111226).

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 agm006111226
data_agm006111226
_cell_length_a     5.44183
_cell_length_b     7.67902
_cell_length_c     8.62755
_cell_angle_alpha  90.00227
_cell_angle_beta   71.61661
_cell_angle_gamma  90.00718
_cell_volume       342.12892
_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
  Mg1 Mg 0.66675 0.50000 0.66650 1.00000
  Mg2 Mg 0.32968 1.00000 0.34064 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.67032 0.00000 0.65936 1.00000
  Mg5 Mg 0.33325 0.50000 0.33350 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.83318 0.74748 0.33365 1.00000
  Sm2 Sm 0.83317 0.25252 0.33365 1.00000
  Sm3 Sm 0.50001 0.25056 0.00000 1.00000
  Sm4 Sm 0.49999 0.74944 1.00000 1.00000
  Sm5 Sm 0.16683 0.74748 0.66635 1.00000
  Sm6 Sm 0.16682 0.25252 0.66635 1.00000
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