Navigation

HEAS Data Platform · Materials Science Database

SmThFe

Alexandria ALEX

Alex-ID: agm005662695 · Space group: C2/m (#12)

Basic Information

Formula
SmThFe
Alex-ID
agm005662695
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.26
ų
Cell a
3.8023
Å
Cell b
6.1713
Å
Cell c
7.1778
Å
α angle
82.28
°
β angle
74.64
°
γ angle
72.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmThFe
Sm
2.00 · 33.3%
Th
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0779
eV/atom
Formation energy
0.0143
eV/atom
Corrected total energy
-41.1311
eV
Raw total energy
-41.1311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0357
eV
DOS at Fermi level
6.9198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10337_spg71

Decomposition

Th2Fe7 Th7Fe3 Sm

Computed at

2023-06-17 08:29:31.691283

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: agm005662695).

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 agm005662695
data_agm005662695
_cell_length_a     3.80231
_cell_length_b     6.17133
_cell_length_c     7.17780
_cell_angle_alpha  82.28302
_cell_angle_beta   74.64221
_cell_angle_gamma  72.05791
_cell_volume       154.26131
_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 0.00005 0.56245 0.31486 1.00000
  Sm2 Sm 0.61895 0.09608 0.54342 1.00000
  Th1 Th 0.23256 0.61611 0.79612 1.00000
  Th2 Th 0.38644 0.04243 0.06217 1.00000
  Fe1 Fe 0.94288 0.15996 0.83168 1.00000
  Fe2 Fe 0.67613 0.49857 0.02660 1.00000
Get direct link