Navigation

HEAS Data Platform · Materials Science Database

FeO

Traditional Materials TRA

MP-ID: mp-1178239 · Space group: Cc (#9)

Basic Information

Formula
FeO
MP-ID
mp-1178239
Elements
2
Sites
8
Density
4.4749
g/cm³
Volume
106.64
ų
Cell a
3.4138
Å
Cell b
3.4138
Å
Cell c
10.5359
Å
α Angle
89.85
°
β Angle
89.85
°
γ Angle
119.71
°
Space Group
Cc
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
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 24)
2θd (Å)Ihkl
30.14 2.9649 23.4 (1,0,-1,0)
30.28 2.9521 10.8 (1,-1,0,0)
31.30 2.8574 47.7 (1,0,-1,1)
31.38 2.8507 46.6 (1,0,-1,-1)
31.47 2.8426 46.6 (1,-1,0,1)
34.04 2.6339 100.0 (0,0,0,4)
34.65 2.5888 48.4 (1,0,-1,2)
34.79 2.5788 53.2 (1,0,-1,-2)
34.84 2.5753 52.7 (1,-1,0,2)
39.70 2.2706 12.1 (1,0,-1,3)
39.88 2.2605 12.0 (1,0,-1,-3)
39.89 2.2598 11.5 (1,-1,0,3)
45.99 1.9736 6.3 (1,0,-1,4)
46.19 1.9654 4.9 (1,-1,0,4)
46.21 1.9647 4.6 (1,0,-1,-4)
53.22 1.7213 11.7 (1,0,-1,5)
53.42 1.7151 11.6 (1,-1,0,5)
53.45 1.7143 30.4 (1,1,-2,0)
53.46 1.7139 11.7 (1,0,-1,-5)
53.70 1.7069 60.2 (2,-1,-1,0)
61.23 1.5139 15.8 (1,0,-1,6)
61.44 1.5092 16.8 (1,-1,0,6)
61.50 1.5079 16.9 (1,0,-1,-6)
62.67 1.4825 2.2 (2,0,-2,0)
Get direct link

Energy Properties

Formation Energy/atom
-1.18145
eV/atom
Energy/atom
-7.89044
eV/atom
Energy above Hull
0.3001
eV/atom
Uncorrected Energy
-6.4189
eV/atom
Volume/atom
13.33
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
16.1133
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.151100
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.509
Family
Fe-rich Alloy
Matrix Element
Fe · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1178239
Reference Citation

The crystal structure and related material properties of FeO were obtained from the Materials Project database (MP-ID: mp-1178239, 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_FeO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41378196
_cell_length_b   3.41378196
_cell_length_c   10.53586739
_cell_angle_alpha   89.84936651
_cell_angle_beta   89.84936651
_cell_angle_gamma   119.71242231
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeO
_chemical_formula_sum   'Fe4 O4'
_cell_volume   106.63941707
_cell_formula_units_Z   4
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  0.33686000  0.67315600  0.02574200  1.0
  Fe  Fe1  1  0.99084000  0.97940600  0.77333300  1.0
  Fe  Fe2  1  0.97940600  0.99084000  0.27333300  1.0
  Fe  Fe3  1  0.67315600  0.33686000  0.52574200  1.0
  O  O4  1  0.33354800  0.66404800  0.22518900  1.0
  O  O5  1  0.00684100  0.01509900  0.47573600  1.0
  O  O6  1  0.01509900  0.00684100  0.97573600  1.0
  O  O7  1  0.66404800  0.33354800  0.72518900  1.0
Get direct link