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Sm2InC

Alexandria ALEX

Alex-ID: agm002140141 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Sm2InC
Alex-ID
agm002140141
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
197.87
ų
Cell a
3.6726
Å
Cell b
3.6726
Å
Cell c
16.9396
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2InC
C
2.00 · 25.0%
Sm
4.00 · 50.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1092
eV/atom
Formation energy
-0.2528
eV/atom
Corrected total energy
-44.9036
eV
Raw total energy
-44.9035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
7.2493
Total magnetisation
0.7194
μB

Additional Information

Prototype ID

ABC2_81_spg194

Decomposition

Sm3InC Sm4C5 Sm3In5

Computed at

2018-05-27 20:50:01

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: agm002140141).

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 agm002140141
data_agm002140141
_cell_length_a     3.67257
_cell_length_b     3.67257
_cell_length_c     16.93959
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       197.86732
_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
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.66667 0.33333 0.91707 1.00000
  Sm2 Sm 0.66667 0.33333 0.58293 1.00000
  Sm3 Sm 0.33333 0.66667 0.41707 1.00000
  Sm4 Sm 0.33333 0.66667 0.08293 1.00000
  In1 In 0.66667 0.33333 0.25000 1.00000
  In2 In 0.33333 0.66667 0.75000 1.00000
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