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Sm8AlC4

Alexandria ALEX

Alex-ID: agm097970211 · Space group: P1 (#1)

Basic Information

Formula
Sm8AlC4
Alex-ID
agm097970211
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
298.42
ų
Cell a
3.5648
Å
Cell b
9.9675
Å
Cell c
10.1194
Å
α angle
123.44
°
β angle
84.04
°
γ angle
92.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8AlC4
Sm
8.00 · 61.5%
Al
1.00 · 7.7%
C
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1386
eV/atom
Formation energy
-0.0656
eV/atom
Corrected total energy
-79.2814
eV
Raw total energy
-79.2814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1453_spg6

Decomposition

SmAl Sm4C5 Sm2C

Computed at

2025-06-07 08:35:26

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: agm097970211).

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 agm097970211
data_agm097970211
_cell_length_a     3.56484
_cell_length_b     9.96746
_cell_length_c     10.11942
_cell_angle_alpha  123.44028
_cell_angle_beta   84.03844
_cell_angle_gamma  92.96833
_cell_volume       298.41585
_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 0.17970 0.08366 0.47276 1.00000
  Sm2 Sm 0.01374 0.11060 0.84535 1.00000
  Sm3 Sm 0.33025 0.50003 0.14430 1.00000
  Sm4 Sm 0.36941 0.71734 0.76490 1.00000
  Sm5 Sm 0.79095 0.37164 0.36449 1.00000
  Sm6 Sm 0.79812 0.39981 0.78310 1.00000
  Sm7 Sm 0.79675 0.79516 0.10312 1.00000
  Sm8 Sm 0.78124 0.77981 0.48487 1.00000
  Al1 Al 0.36064 0.05149 0.07746 1.00000
  C1 C 0.86857 0.92072 0.93505 1.00000
  C2 C 0.58827 0.09191 0.65295 1.00000
  C3 C 0.32471 0.59780 0.93325 1.00000
  C4 C 0.29764 0.58003 0.43839 1.00000
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