Navigation

HEAS Data Platform · Materials Science Database

Sm3TmSe4

Alexandria ALEX

Alex-ID: agm014201990 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm3TmSe4
Alex-ID
agm014201990
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
199.74
ų
Cell a
13.7103
Å
Cell b
13.7103
Å
Cell c
13.7103
Å
α angle
17.34
°
β angle
17.34
°
γ angle
17.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3TmSe4
Sm
3.00 · 37.5%
Tm
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-1.7827
eV/atom
Corrected total energy
-46.8664
eV
Raw total energy
-46.8664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5879
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1304_spg166

Decomposition

Sm4TmSe5 SmTmSe2

Computed at

2025-02-26 03:03:18

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: agm014201990).

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 agm014201990
data_agm014201990
_cell_length_a     13.71030
_cell_length_b     13.71030
_cell_length_c     13.71030
_cell_angle_alpha  17.33883
_cell_angle_beta   17.33883
_cell_angle_gamma  17.33883
_cell_volume       199.74179
_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 0.25112 0.25112 0.25112 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.74888 0.74888 0.74888 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.37187 0.37187 0.37187 1.00000
  Se2 Se 0.12422 0.12422 0.12422 1.00000
  Se3 Se 0.62813 0.62813 0.62813 1.00000
  Se4 Se 0.87578 0.87578 0.87578 1.00000
Get direct link