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HEAS Data Platform · Materials Science Database

Sm2Sc

Alexandria ALEX

Alex-ID: agm012470804 · Space group: C2/c (#15)

Basic Information

Formula
Sm2Sc
Alex-ID
agm012470804
Elements
2
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
365.17
ų
Cell a
9.2686
Å
Cell b
9.2686
Å
Cell c
6.0684
Å
α angle
89.73
°
β angle
90.27
°
γ angle
135.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Sc
Sm
8.00 · 66.7%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
0.0569
eV/atom
Corrected total energy
-62.4310
eV
Raw total energy
-62.4310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0329
eV
DOS at Fermi level
18.1215
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2_156_spg14

Decomposition

Sc Sm

Computed at

2025-04-14 07:49:18

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: agm012470804).

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 agm012470804
data_agm012470804
_cell_length_a     9.26865
_cell_length_b     9.26865
_cell_length_c     6.06843
_cell_angle_alpha  89.72825
_cell_angle_beta   90.27175
_cell_angle_gamma  135.53460
_cell_volume       365.17247
_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 0.87226 0.87226 0.75000 1.00000
  Sm2 Sm 0.12774 0.12774 0.25000 1.00000
  Sm3 Sm 0.62233 0.62233 0.25000 1.00000
  Sm4 Sm 0.37767 0.37767 0.75000 1.00000
  Sm5 Sm 0.04335 0.70381 0.41516 1.00000
  Sm6 Sm 0.70381 0.04335 0.08484 1.00000
  Sm7 Sm 0.29619 0.95665 0.91516 1.00000
  Sm8 Sm 0.95665 0.29619 0.58484 1.00000
  Sc1 Sc 0.79156 0.45511 0.91963 1.00000
  Sc2 Sc 0.54489 0.20844 0.41963 1.00000
  Sc3 Sc 0.45511 0.79156 0.58037 1.00000
  Sc4 Sc 0.20844 0.54489 0.08037 1.00000
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