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Sm6TmSc3

Alexandria ALEX

Alex-ID: agm003576751 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Sm6TmSc3
Alex-ID
agm003576751
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
616.87
ų
Cell a
6.2816
Å
Cell b
11.3790
Å
Cell c
11.3790
Å
α angle
130.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6TmSc3
Sm
12.00 · 60.0%
Tm
2.00 · 10.0%
Sc
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1423
eV/atom
Formation energy
0.1416
eV/atom
Corrected total energy
-100.7815
eV
Raw total energy
-100.7815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
31.4063
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB3C6_276_spg36

Decomposition

Sm SmTm2 Sc

Computed at

2022-04-01 09:41:09.592976

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: agm003576751).

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 agm003576751
data_agm003576751
_cell_length_a     6.28162
_cell_length_b     11.37903
_cell_length_c     11.37903
_cell_angle_alpha  130.67478
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       616.86859
_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 0.08439 0.73655 0.62135 1.00000
  Sm2 Sm 0.58439 0.62135 0.73655 1.00000
  Sm3 Sm 0.32075 0.45793 0.89536 1.00000
  Sm4 Sm 0.82075 0.89536 0.45793 1.00000
  Sm5 Sm 0.27958 0.98549 0.01451 1.00000
  Sm6 Sm 0.79958 0.30171 0.69829 1.00000
  Sm7 Sm 0.29958 0.69829 0.30171 1.00000
  Sm8 Sm 0.77958 0.01451 0.98549 1.00000
  Sm9 Sm 0.32075 0.10464 0.54207 1.00000
  Sm10 Sm 0.82075 0.54207 0.10464 1.00000
  Sm11 Sm 0.08439 0.37865 0.26345 1.00000
  Sm12 Sm 0.58439 0.26345 0.37865 1.00000
  Tm1 Tm 0.01668 0.15418 0.84582 1.00000
  Tm2 Tm 0.51668 0.84582 0.15418 1.00000
  Sc1 Sc 0.48848 0.95948 0.70685 1.00000
  Sc2 Sc 0.98848 0.70685 0.95948 1.00000
  Sc3 Sc 0.10228 0.41708 0.58292 1.00000
  Sc4 Sc 0.60228 0.58292 0.41708 1.00000
  Sc5 Sc 0.98848 0.04052 0.29315 1.00000
  Sc6 Sc 0.48848 0.29315 0.04052 1.00000
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