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Sm(ScTe2)3

Alexandria ALEX

Alex-ID: agm003578554 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Sm(ScTe2)3
Alex-ID
agm003578554
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
595.50
ų
Cell a
4.2207
Å
Cell b
12.0877
Å
Cell c
12.3746
Å
α angle
109.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(ScTe2)3
Sm
2.00 · 10.0%
Sc
6.00 · 30.0%
Te
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-1.2524
eV/atom
Corrected total energy
-110.1848
eV
Raw total energy
-110.1848
eV

Electronic Structure

Indirect band gap
0.1478
eV
Direct band gap
0.2481
eV
DOS at Fermi level
0.5275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_337_spg11

Decomposition

Sm2Te3 Sc2Te3

Computed at

2022-04-01 09:22:56.959848

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: agm003578554).

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 agm003578554
data_agm003578554
_cell_length_a     4.22066
_cell_length_b     12.08772
_cell_length_c     12.37463
_cell_angle_alpha  109.39706
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       595.49699
_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 0.75000 0.04969 0.70132 1.00000
  Sm2 Sm 0.25000 0.95031 0.29868 1.00000
  Sc1 Sc 0.75000 0.43842 0.83870 1.00000
  Sc2 Sc 0.25000 0.56158 0.16130 1.00000
  Sc3 Sc 0.75000 0.68255 0.50248 1.00000
  Sc4 Sc 0.25000 0.31745 0.49752 1.00000
  Sc5 Sc 0.75000 0.15563 0.08385 1.00000
  Sc6 Sc 0.25000 0.84437 0.91615 1.00000
  Te1 Te 0.75000 0.47931 0.61648 1.00000
  Te2 Te 0.25000 0.52069 0.38352 1.00000
  Te3 Te 0.75000 0.91583 0.09104 1.00000
  Te4 Te 0.25000 0.08417 0.90896 1.00000
  Te5 Te 0.75000 0.39005 0.05986 1.00000
  Te6 Te 0.25000 0.60995 0.94014 1.00000
  Te7 Te 0.75000 0.73412 0.27460 1.00000
  Te8 Te 0.25000 0.26588 0.72540 1.00000
  Te9 Te 0.75000 0.11944 0.46892 1.00000
  Te10 Te 0.25000 0.88056 0.53108 1.00000
  Te11 Te 0.75000 0.79952 0.75095 1.00000
  Te12 Te 0.25000 0.20048 0.24905 1.00000
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