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Sm3HoC2

Alexandria ALEX

Alex-ID: agm005692115 · Space group: C2/m (#12)

Basic Information

Formula
Sm3HoC2
Alex-ID
agm005692115
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.25
ų
Cell a
3.6359
Å
Cell b
8.4521
Å
Cell c
9.9097
Å
α angle
89.20
°
β angle
79.43
°
γ angle
77.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3HoC2
Sm
6.00 · 50.0%
Ho
2.00 · 16.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.1894
eV/atom
Corrected total energy
-76.6670
eV
Raw total energy
-76.6669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
8.7068
Total magnetisation
0.9775
μB

Additional Information

Prototype ID

AB2C3_993_spg12

Decomposition

Ho2C Sm2C

Computed at

2023-08-07 08:46:48.307063

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: agm005692115).

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 agm005692115
data_agm005692115
_cell_length_a     3.63586
_cell_length_b     8.45208
_cell_length_c     9.90974
_cell_angle_alpha  89.20104
_cell_angle_beta   79.42929
_cell_angle_gamma  77.57937
_cell_volume       292.25404
_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 0.05967 0.08332 0.79733 1.00000
  Sm2 Sm 0.94033 0.91668 0.20267 1.00000
  Sm3 Sm 0.68922 0.66900 0.95256 1.00000
  Sm4 Sm 0.31078 0.33100 0.04744 1.00000
  Sm5 Sm 0.81013 0.82938 0.55036 1.00000
  Sm6 Sm 0.18987 0.17062 0.44964 1.00000
  Ho1 Ho 0.44095 0.41534 0.70275 1.00000
  Ho2 Ho 0.55905 0.58466 0.29725 1.00000
  C1 C 0.87582 0.37903 0.86933 1.00000
  C2 C 0.12418 0.62097 0.13067 1.00000
  C3 C 0.62311 0.12978 0.62401 1.00000
  C4 C 0.37689 0.87022 0.37599 1.00000
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