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Sm3C2F

Alexandria ALEX

Alex-ID: agm005802862 · Space group: Cmcm (#63)

Basic Information

Formula
Sm3C2F
Alex-ID
agm005802862
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
253.14
ų
Cell a
3.7323
Å
Cell b
6.5565
Å
Cell c
10.7910
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3C2F
Sm
6.00 · 50.0%
C
4.00 · 33.3%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3976
eV/atom
Formation energy
-0.7595
eV/atom
Corrected total energy
-77.1913
eV
Raw total energy
-77.1913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
1.7335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_39_spg63

Decomposition

Sm6C3F2 Sm2CF2 Sm4C5

Computed at

2023-08-07 08:24:11.353294

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: agm005802862).

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 agm005802862
data_agm005802862
_cell_length_a     3.73233
_cell_length_b     6.55646
_cell_length_c     10.79104
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.53670
_cell_volume       253.14368
_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 0.61540 0.23079 0.07634 1.00000
  Sm2 Sm 0.08638 0.17276 0.75000 1.00000
  Sm3 Sm 0.61540 0.23079 0.42366 1.00000
  Sm4 Sm 0.91362 0.82724 0.25000 1.00000
  Sm5 Sm 0.38460 0.76921 0.92366 1.00000
  Sm6 Sm 0.38460 0.76921 0.57634 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
  C3 C 0.52364 0.04728 0.25000 1.00000
  C4 C 0.47636 0.95272 0.75000 1.00000
  F1 F 0.26688 0.53376 0.25000 1.00000
  F2 F 0.73312 0.46624 0.75000 1.00000
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