Navigation

HEAS Data Platform · Materials Science Database

Sm2Mn15Fe2C3

Alexandria ALEX

Alex-ID: agm009166323 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm2Mn15Fe2C3
Alex-ID
agm009166323
Elements
4
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
271.75
ų
Cell a
6.5179
Å
Cell b
6.5179
Å
Cell c
6.5179
Å
α angle
83.37
°
β angle
83.37
°
γ angle
83.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Mn15Fe2C3
Sm
2.00 · 9.1%
Mn
15.00 · 68.2%
Fe
2.00 · 9.1%
C
3.00 · 13.6%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-0.0552
eV/atom
Corrected total energy
-192.8015
eV
Raw total energy
-192.8015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.7251
Total magnetisation
11.1258
μB

Additional Information

Prototype ID

A2B2C3D15_1_spg166

Decomposition

Sm(MnC)2 Fe Mn SmFeC

Computed at

2024-09-13 11:12:53.354423

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: agm009166323).

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 agm009166323
data_agm009166323
_cell_length_a     6.51795
_cell_length_b     6.51795
_cell_length_c     6.51795
_cell_angle_alpha  83.36900
_cell_angle_beta   83.36900
_cell_angle_gamma  83.36900
_cell_volume       271.74574
_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 0.64991 0.64991 0.64991 1.00000
  Sm2 Sm 0.35009 0.35009 0.35009 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Mn4 Mn 0.71959 0.28041 0.00000 1.00000
  Mn5 Mn 0.00000 0.71959 0.28041 1.00000
  Mn6 Mn 0.28041 0.00000 0.71959 1.00000
  Mn7 Mn 0.00000 0.28041 0.71959 1.00000
  Mn8 Mn 0.71959 0.00000 0.28041 1.00000
  Mn9 Mn 0.28041 0.71959 0.00000 1.00000
  Mn10 Mn 0.33561 0.33561 0.86871 1.00000
  Mn11 Mn 0.86871 0.33561 0.33561 1.00000
  Mn12 Mn 0.33561 0.86871 0.33561 1.00000
  Mn13 Mn 0.66439 0.66439 0.13129 1.00000
  Mn14 Mn 0.13129 0.66439 0.66439 1.00000
  Mn15 Mn 0.66439 0.13129 0.66439 1.00000
  Fe1 Fe 0.90765 0.90765 0.90765 1.00000
  Fe2 Fe 0.09235 0.09235 0.09235 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.50000 0.50000 1.00000
  C3 C 0.50000 0.00000 0.50000 1.00000
Get direct link