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Fe

Traditional Materials TRA

MP-ID: mp-568345 · Space group: Pm-3m (#221)

Basic Information

Formula
Fe
MP-ID
mp-568345
Elements
1
Sites
6
Density
6.8135
g/cm³
Volume
81.66
ų
Cell a
3.3765
Å
Cell b
3.3765
Å
Cell c
7.5504
Å
α Angle
102.92
°
β Angle
102.92
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 12)
2θd (Å)Ihkl
37.67 2.3877 50.0 (0,0,3)
37.68 2.3875 100.0 (1,1,-1)
54.34 1.6883 15.9 (1,1,-4)
54.34 1.6883 47.8 (1,-1,3)
54.34 1.6882 15.9 (0,2,-1)
54.34 1.6882 15.9 (2,0,-1)
68.01 1.3785 7.6 (0,2,-4)
68.01 1.3785 15.2 (0,2,2)
68.01 1.3785 7.6 (2,0,2)
80.44 1.1938 4.5 (0,0,6)
80.45 1.1938 4.5 (2,2,-2)
80.45 1.1938 4.5 (2,-2,0)
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Energy Properties

Formation Energy/atom
0.76141
eV/atom
Energy/atom
-7.70861
eV/atom
Energy above Hull
0.7614
eV/atom
Uncorrected Energy
-7.7086
eV/atom
Volume/atom
13.61
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
17.1157
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.209590
μB/ų

Elastic Properties

KVRH
137.541
GPa
GVRH
-45.192
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-3.043
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-6.723
Lame λ
167.669
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 1.000
Element Family
N/A
Solute Fraction
0.000
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.583
Family
Pure Metal
Matrix Element
Fe · 1.000

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-568345
Reference Citation

The crystal structure and related material properties of Fe were obtained from the Materials Project database (MP-ID: mp-568345, 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_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37646167
_cell_length_b   3.37646223
_cell_length_c   7.55037944
_cell_angle_alpha   102.92031221
_cell_angle_beta   102.92030772
_cell_angle_gamma   89.99999412
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe6
_cell_volume   81.66127665
_cell_formula_units_Z   6
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
  Fe  Fe0  1  0.41667517  0.91667517  0.83335135  1.0
  Fe  Fe1  1  0.58332483  0.08332483  0.16664865  1.0
  Fe  Fe2  1  0.08332483  0.58332483  0.16664865  1.0
  Fe  Fe3  1  0.75000000  0.25000000  0.50000000  1.0
  Fe  Fe4  1  0.91667517  0.41667517  0.83335135  1.0
  Fe  Fe5  1  0.25000000  0.75000000  0.50000000  1.0
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