Navigation

HEAS Data Platform · Materials Science Database

Sm12Tm6Th

Alexandria ALEX

Alex-ID: agm006115626 · Space group: R-3m (#166)

Basic Information

Formula
Sm12Tm6Th
Alex-ID
agm006115626
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
639.31
ų
Cell a
8.7159
Å
Cell b
8.7159
Å
Cell c
8.7159
Å
α angle
98.25
°
β angle
98.25
°
γ angle
98.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm12Tm6Th
Sm
12.00 · 63.2%
Tm
6.00 · 31.6%
Th
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1409
eV/atom
Formation energy
0.1367
eV/atom
Corrected total energy
-88.3363
eV
Raw total energy
-88.3363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
28.2061
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB6C12_231_spg166

Decomposition

Tm2Th Sm SmTm2

Computed at

2023-08-26 16:04:43.040973

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: agm006115626).

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 agm006115626
data_agm006115626
_cell_length_a     8.71594
_cell_length_b     8.71594
_cell_length_c     8.71594
_cell_angle_alpha  98.25408
_cell_angle_beta   98.25409
_cell_angle_gamma  98.25408
_cell_volume       639.30704
_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 0.58680 0.16912 0.58693 1.00000
  Sm2 Sm 0.16912 0.58693 0.58680 1.00000
  Sm3 Sm 0.58693 0.58680 0.16912 1.00000
  Sm4 Sm 0.41320 0.83088 0.41307 1.00000
  Sm5 Sm 0.83088 0.41307 0.41320 1.00000
  Sm6 Sm 0.41307 0.41320 0.83088 1.00000
  Sm7 Sm 0.26295 0.99981 0.73705 1.00000
  Sm8 Sm 0.26295 0.73705 0.00019 1.00000
  Sm9 Sm 0.00019 0.26295 0.73705 1.00000
  Sm10 Sm 0.73705 0.00019 0.26295 1.00000
  Sm11 Sm 0.73705 0.26295 0.99981 1.00000
  Sm12 Sm 0.99981 0.73705 0.26295 1.00000
  Tm1 Tm 0.14027 0.14010 0.40434 1.00000
  Tm2 Tm 0.85990 0.59566 0.85973 1.00000
  Tm3 Tm 0.59566 0.85973 0.85990 1.00000
  Tm4 Tm 0.85973 0.85990 0.59566 1.00000
  Tm5 Tm 0.14010 0.40434 0.14027 1.00000
  Tm6 Tm 0.40434 0.14027 0.14010 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
Get direct link