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HEAS Data Platform · Materials Science Database

Sm(MgTl)3

Alexandria ALEX

Alex-ID: agm005402284 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Sm(MgTl)3
Alex-ID
agm005402284
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
465.86
ų
Cell a
7.7521
Å
Cell b
7.7521
Å
Cell c
7.7521
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(MgTl)3
Tl
6.00 · 42.9%
Mg
6.00 · 42.9%
Sm
2.00 · 14.3%

Energy & Stability

Energy above hull
0.6130
eV/atom
Formation energy
0.4250
eV/atom
Corrected total energy
-27.2625
eV
Raw total energy
-27.2625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3390
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

SmMgTl2 Mg2Tl

Computed at

2022-10-05 02:44:51

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: agm005402284).

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 agm005402284
data_agm005402284
_cell_length_a     7.75209
_cell_length_b     7.75209
_cell_length_c     7.75209
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       465.86172
_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
  Tl1 Tl 0.25000 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.50000 0.25000 1.00000
  Tl3 Tl 0.50000 0.75000 0.00000 1.00000
  Tl4 Tl 0.75000 0.00000 0.50000 1.00000
  Tl5 Tl 0.00000 0.50000 0.75000 1.00000
  Tl6 Tl 0.50000 0.25000 0.00000 1.00000
  Mg1 Mg 0.00000 0.25000 0.50000 1.00000
  Mg2 Mg 0.00000 0.75000 0.50000 1.00000
  Mg3 Mg 0.50000 0.00000 0.75000 1.00000
  Mg4 Mg 0.75000 0.50000 0.00000 1.00000
  Mg5 Mg 0.50000 0.00000 0.25000 1.00000
  Mg6 Mg 0.25000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
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