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SmFe10Mo2N

Alexandria ALEX

Alex-ID: agm005284502 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
SmFe10Mo2N
Alex-ID
agm005284502
Elements
4
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
183.26
ų
Cell a
6.7689
Å
Cell b
6.7689
Å
Cell c
6.7689
Å
α angle
141.02
°
β angle
100.78
°
γ angle
92.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmFe10Mo2N
Sm
1.00 · 7.1%
Fe
10.00 · 71.4%
Mo
2.00 · 14.3%
N
1.00 · 7.1%

Energy & Stability

Energy above hull
0.3818
eV/atom
Formation energy
0.1395
eV/atom
Corrected total energy
-117.0114
eV
Raw total energy
-117.0114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
13.4884
Total magnetisation
19.2650
μB

Additional Information

Prototype ID

ABC2D10_36_spg71

Decomposition

Fe2Mo SmN Fe

Computed at

2023-05-06 18:13:21.754717

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: agm005284502).

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 agm005284502
data_agm005284502
_cell_length_a     6.76892
_cell_length_b     6.76892
_cell_length_c     6.76892
_cell_angle_alpha  141.01529
_cell_angle_beta   100.78373
_cell_angle_gamma  92.03923
_cell_volume       183.26123
_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 0.00000 0.00000 1.00000
  Fe1 Fe 0.22921 0.50000 0.72921 1.00000
  Fe2 Fe 0.77079 0.50000 0.27079 1.00000
  Fe3 Fe 0.20548 0.70548 0.50000 1.00000
  Fe4 Fe 0.79452 0.29452 0.50000 1.00000
  Fe5 Fe 0.97042 0.21208 0.75835 1.00000
  Fe6 Fe 0.02958 0.78792 0.24165 1.00000
  Fe7 Fe 0.54627 0.78792 0.75835 1.00000
  Fe8 Fe 0.45373 0.21208 0.24165 1.00000
  Fe9 Fe 0.63071 0.00000 0.63071 1.00000
  Fe10 Fe 0.36929 0.00000 0.36929 1.00000
  Mo1 Mo 0.64241 0.64241 0.00000 1.00000
  Mo2 Mo 0.35759 0.35759 0.00000 1.00000
  N1 N 0.00000 0.50000 0.50000 1.00000
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