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SmFe12

Traditional Materials TRA

MP-ID: mp-1104899 · Space group: I4/mmm (#139)

Basic Information

Formula
SmFe12
MP-ID
mp-1104899
Elements
2
Sites
13
Density
8.0624
g/cm³
Volume
168.99
ų
Cell a
4.6629
Å
Cell b
6.4558
Å
Cell c
6.4558
Å
α Angle
82.51
°
β Angle
68.83
°
γ Angle
68.83
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.71 6.0201 1.2 (0,1,0)
21.73 4.0897 7.1 (1,0,0)
29.68 3.0101 5.4 (0,2,0)
30.31 2.9492 41.3 (1,0,-1)
33.28 2.6923 16.3 (0,2,1)
37.09 2.4242 44.6 (1,-1,-1)
38.62 2.3314 17.1 (2,1,1)
42.47 2.1284 66.6 (0,2,2)
42.93 2.1066 100.0 (1,0,-2)
44.30 2.0448 71.4 (2,0,0)
45.18 2.0067 11.4 (0,3,0)
47.78 1.9037 12.0 (0,3,1)
48.20 1.8880 10.2 (1,-1,-2)
49.45 1.8432 27.7 (2,1,-1)
51.88 1.7624 9.3 (2,0,-1)
55.00 1.6697 5.5 (0,3,2)
57.63 1.5994 4.1 (1,-2,-2)
58.74 1.5719 3.0 (2,-1,-1)
60.91 1.5209 9.0 (2,1,-2)
61.63 1.5050 7.9 (0,4,0)
61.98 1.4972 9.8 (1,-1,-3)
63.04 1.4746 12.5 (2,0,-2)
63.74 1.4601 9.6 (0,4,1)
64.79 1.4390 4.7 (3,1,0)
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Energy Properties

Formation Energy/atom
0.02372
eV/atom
Energy/atom
-8.15773
eV/atom
Energy above Hull
0.0237
eV/atom
Uncorrected Energy
-8.1577
eV/atom
Volume/atom
13.00
ų
c/a Ratio
1.3845

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
25.7209
μB
Mag. Ordering
FiM
Mag. Sites
13
Magnetization/Volume
0.152200
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.923
Element Family
N/A
Solute Fraction
0.077
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.750
Family
Fe-rich Alloy
Matrix Element
Fe · 0.923

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1104899
Reference Citation

The crystal structure and related material properties of SmFe12 were obtained from the Materials Project database (MP-ID: mp-1104899, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_SmFe12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66286800
_cell_length_b   6.45579046
_cell_length_c   6.45579046
_cell_angle_alpha   82.50608123
_cell_angle_beta   68.82987293
_cell_angle_gamma   68.82987293
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmFe12
_chemical_formula_sum   'Sm1 Fe12'
_cell_volume   168.99001144
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Sm  Sm0  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe2  1  0.50000000  0.00000000  0.50000000  1.0
  Fe  Fe3  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe4  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe5  1  0.00000000  0.35877800  0.64122200  1.0
  Fe  Fe6  1  0.00000000  0.64122200  0.35877800  1.0
  Fe  Fe7  1  0.64122200  0.35877800  0.35877800  1.0
  Fe  Fe8  1  0.35877800  0.64122200  0.64122200  1.0
  Fe  Fe9  1  0.50000000  0.76815400  0.23184600  1.0
  Fe  Fe10  1  0.50000000  0.23184600  0.76815400  1.0
  Fe  Fe11  1  0.73184600  0.76815400  0.76815400  1.0
  Fe  Fe12  1  0.26815400  0.23184600  0.23184600  1.0
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