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Sm6ThMg

Alexandria ALEX

Alex-ID: agm005774030 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sm6ThMg
Alex-ID
agm005774030
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
258.44
ų
Cell a
4.9974
Å
Cell b
4.9974
Å
Cell c
10.9351
Å
α angle
76.79
°
β angle
76.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6ThMg
Sm
6.00 · 75.0%
Th
1.00 · 12.5%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0728
eV/atom
Formation energy
0.0473
eV/atom
Corrected total energy
-36.9796
eV
Raw total energy
-36.9796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.6900
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

SmTh4 Sm SmMg

Computed at

2023-07-24 23:20:11.316723

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: agm005774030).

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 agm005774030
data_agm005774030
_cell_length_a     4.99743
_cell_length_b     4.99743
_cell_length_c     10.93513
_cell_angle_alpha  76.79148
_cell_angle_beta   76.79000
_cell_angle_gamma  90.00001
_cell_volume       258.44379
_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 0.74786 0.74780 0.50438 1.00000
  Sm2 Sm 0.62160 0.12162 0.75674 1.00000
  Sm3 Sm 0.12165 0.62162 0.75674 1.00000
  Sm4 Sm 0.37840 0.87838 0.24326 1.00000
  Sm5 Sm 0.25214 0.25220 0.49562 1.00000
  Sm6 Sm 0.87835 0.37838 0.24326 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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