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Sm2Cr(Fe8C)2

Alexandria ALEX

Alex-ID: agm005221004 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Sm2Cr(Fe8C)2
Alex-ID
agm005221004
Elements
4
Sites
21
Space group
Cm (#8)
Crystal system
monoclinic
Volume
268.44
ų
Cell a
6.4862
Å
Cell b
6.4862
Å
Cell c
6.5012
Å
α angle
83.37
°
β angle
83.37
°
γ angle
83.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Cr(Fe8C)2
Sm
2.00 · 9.5%
Cr
1.00 · 4.8%
Fe
16.00 · 76.2%
C
2.00 · 9.5%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.0292
eV/atom
Corrected total energy
-173.5348
eV
Raw total energy
-173.5348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
18.3392
Total magnetisation
29.0224
μB

Additional Information

Prototype ID

AB2C2D16_0_spg8

Decomposition

CrFe11 Fe SmFeC

Computed at

2023-05-08 15:18:11.217994

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: agm005221004).

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 agm005221004
data_agm005221004
_cell_length_a     6.48622
_cell_length_b     6.48622
_cell_length_c     6.50117
_cell_angle_alpha  83.36673
_cell_angle_beta   83.36673
_cell_angle_gamma  83.42320
_cell_volume       268.43842
_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 0.65104 0.65104 0.66705 1.00000
  Sm2 Sm 0.35585 0.35585 0.33912 1.00000
  Cr1 Cr 0.09394 0.09394 0.09303 1.00000
  Fe1 Fe 0.34147 0.34147 0.85419 1.00000
  Fe2 Fe 0.34339 0.85527 0.34045 1.00000
  Fe3 Fe 0.85527 0.34339 0.34045 1.00000
  Fe4 Fe 0.65868 0.65868 0.14224 1.00000
  Fe5 Fe 0.65595 0.14513 0.66125 1.00000
  Fe6 Fe 0.14513 0.65595 0.66125 1.00000
  Fe7 Fe 0.71250 0.99739 0.28471 1.00000
  Fe8 Fe 0.00096 0.28260 0.71137 1.00000
  Fe9 Fe 0.28044 0.71827 0.00085 1.00000
  Fe10 Fe 0.99739 0.71250 0.28471 1.00000
  Fe11 Fe 0.71827 0.28044 0.00085 1.00000
  Fe12 Fe 0.28260 0.00096 0.71137 1.00000
  Fe13 Fe 0.00161 0.49771 0.00041 1.00000
  Fe14 Fe 0.49771 0.00161 0.00041 1.00000
  Fe15 Fe 0.99939 0.99939 0.49802 1.00000
  Fe16 Fe 0.90782 0.90782 0.90822 1.00000
  C1 C 0.50003 0.00052 0.50002 1.00000
  C2 C 0.00052 0.50003 0.50002 1.00000
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