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Sm2Tm3ScSe6

Alexandria ALEX

Alex-ID: agm004606286 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Tm3ScSe6
Alex-ID
agm004606286
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.05
ų
Cell a
4.0297
Å
Cell b
8.1551
Å
Cell c
9.0602
Å
α angle
103.33
°
β angle
102.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Tm3ScSe6
Sm
2.00 · 16.7%
Tm
3.00 · 25.0%
Sc
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-1.6903
eV/atom
Corrected total energy
-70.4203
eV
Raw total energy
-70.4203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0465
eV
DOS at Fermi level
6.0297
Total magnetisation
0.0132
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

SmTmSe2 TmSe ScSe

Computed at

2022-07-24 22:06:50.306418

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: agm004606286).

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 agm004606286
data_agm004606286
_cell_length_a     4.02973
_cell_length_b     8.15508
_cell_length_c     9.06020
_cell_angle_alpha  103.33247
_cell_angle_beta   102.84922
_cell_angle_gamma  90.00000
_cell_volume       282.05067
_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 0.83208 0.66511 0.66416 1.00000
  Sm2 Sm 0.16792 0.33489 0.33584 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.82849 0.16483 0.65697 1.00000
  Tm3 Tm 0.17151 0.83517 0.34303 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.33812 0.92884 0.67625 1.00000
  Se2 Se 0.66241 0.59139 0.32482 1.00000
  Se3 Se 0.66188 0.07116 0.32375 1.00000
  Se4 Se 0.99536 0.24211 0.99072 1.00000
  Se5 Se 0.00464 0.75789 0.00928 1.00000
  Se6 Se 0.33759 0.40861 0.67518 1.00000
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