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HEAS Data Platform · Materials Science Database

SmFe10Mo2N

Alexandria ALEX

Alex-ID: agm005286334 · Space group: Immm (#71)

Basic Information

Formula
SmFe10Mo2N
Alex-ID
agm005286334
Elements
4
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
180.51
ų
Cell a
6.5781
Å
Cell b
6.5781
Å
Cell c
6.5781
Å
α angle
137.04
°
β angle
98.04
°
γ angle
97.38
°

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
0.1307
eV/atom
Formation energy
-0.1116
eV/atom
Corrected total energy
-120.5274
eV
Raw total energy
-120.5274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
13.1020
Total magnetisation
19.9462
μB

Additional Information

Prototype ID

ABC2D10_15_spg71

Decomposition

Fe2Mo SmN Fe

Computed at

2023-05-06 18:04:26.476646

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: agm005286334).

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 agm005286334
data_agm005286334
_cell_length_a     6.57814
_cell_length_b     6.57814
_cell_length_c     6.57814
_cell_angle_alpha  137.03977
_cell_angle_beta   98.03666
_cell_angle_gamma  97.37520
_cell_volume       180.50826
_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 0.22044 0.72044 0.50000 1.00000
  Fe2 Fe 0.77956 0.27956 0.50000 1.00000
  Fe3 Fe 0.77733 0.50000 0.27733 1.00000
  Fe4 Fe 0.22267 0.50000 0.72267 1.00000
  Fe5 Fe 0.50000 0.50000 0.50000 1.00000
  Fe6 Fe 0.50000 0.00000 0.00000 1.00000
  Fe7 Fe 0.00000 0.50000 0.00000 1.00000
  Fe8 Fe 0.00000 0.00000 0.50000 1.00000
  Fe9 Fe 0.63929 0.63929 0.00000 1.00000
  Fe10 Fe 0.36071 0.36071 0.00000 1.00000
  Mo1 Mo 0.35915 0.00000 0.35915 1.00000
  Mo2 Mo 0.64085 0.00000 0.64085 1.00000
  N1 N 0.00000 0.50000 0.50000 1.00000
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