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Sm(Y3C4)2

Alexandria ALEX

Alex-ID: agm072116247 · Space group: P-1 (#2)

Basic Information

Formula
Sm(Y3C4)2
Alex-ID
agm072116247
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
262.61
ų
Cell a
6.2395
Å
Cell b
6.3191
Å
Cell c
7.0373
Å
α angle
87.98
°
β angle
105.17
°
γ angle
101.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Y3C4)2
Sm
1.00 · 6.7%
Y
6.00 · 40.0%
C
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1191
eV/atom
Formation energy
-0.1910
eV/atom
Corrected total energy
-120.1573
eV
Raw total energy
-120.1573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4797
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_385_spg2

Decomposition

Y4C5 Sm2C

Computed at

2024-10-05 13:17:42.481276

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: agm072116247).

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 agm072116247
data_agm072116247
_cell_length_a     6.23946
_cell_length_b     6.31911
_cell_length_c     7.03730
_cell_angle_alpha  87.97738
_cell_angle_beta   105.17406
_cell_angle_gamma  101.25381
_cell_volume       262.60603
_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 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.42564 0.42338 0.24351 1.00000
  Y2 Y 0.91237 0.20561 0.86459 1.00000
  Y3 Y 0.70808 0.96748 0.40042 1.00000
  Y4 Y 0.57436 0.57662 0.75649 1.00000
  Y5 Y 0.08763 0.79439 0.13541 1.00000
  Y6 Y 0.29192 0.03252 0.59958 1.00000
  C1 C 0.91313 0.29914 0.19112 1.00000
  C2 C 0.08687 0.70086 0.80888 1.00000
  C3 C 0.77616 0.43219 0.09796 1.00000
  C4 C 0.05464 0.16381 0.27708 1.00000
  C5 C 0.64127 0.27385 0.57269 1.00000
  C6 C 0.22384 0.56781 0.90204 1.00000
  C7 C 0.94536 0.83619 0.72292 1.00000
  C8 C 0.35873 0.72615 0.42731 1.00000
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