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Fe(CO3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-752929 · Space group: R-3 (#148)

Basic Information

Formula
Fe(CO3)2
MP-ID
mp-752929
Elements
3
Sites
36
Density
2.6223
g/cm³
Volume
445.46
ų
Cell a
4.7851
Å
Cell b
22.6236
Å
Cell c
4.7866
Å
α Angle
83.99
°
β Angle
60.01
°
γ Angle
83.92
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
15.79 5.6139 100.0 (0,4,0)
22.08 4.0267 19.8 (0,1,-1)
22.09 4.0240 19.9 (1,2,1)
22.09 4.0235 19.8 (1,-1,0)
30.23 2.9560 25.1 (0,5,-1)
30.27 2.9529 25.1 (1,6,1)
30.27 2.9524 25.0 (1,-5,0)
31.88 2.8070 4.1 (0,8,0)
34.29 2.6149 1.4 (1,7,0)
34.30 2.6147 1.4 (1,-6,1)
34.33 2.6125 1.4 (0,7,1)
37.58 2.3933 2.0 (1,1,2)
37.58 2.3932 2.0 (1,0,-1)
37.59 2.3926 2.0 (2,1,1)
40.98 2.2025 12.7 (1,4,-1)
41.01 2.2009 12.7 (2,-3,1)
41.01 2.2007 12.7 (1,5,2)
43.46 2.0821 4.7 (0,9,-1)
43.50 2.0803 4.7 (1,10,1)
43.51 2.0800 4.7 (1,-9,0)
45.03 2.0133 3.0 (0,2,-2)
45.06 2.0120 3.0 (2,4,2)
45.06 2.0118 3.0 (2,-2,0)
48.49 1.8775 3.8 (1,11,0)
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Energy Properties

Formation Energy/atom
-1.58404
eV/atom
Energy/atom
-7.87513
eV/atom
Energy above Hull
0.0693
eV/atom
Uncorrected Energy
-7.1665
eV/atom
Volume/atom
12.37
ų
c/a Ratio
1.0003

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0062
μB
Mag. Ordering
AFM
Mag. Sites
4
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.222

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8487
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0560
J/mol·K
Ω Parameter
1.5536
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
28.983%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5676
smaller = more stable mixing
VEC
4.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.938
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.559
Family
Interstitial Alloy
Matrix Element
O · 0.667

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-752929
Reference Citation

The crystal structure and related material properties of Fe(CO3)2 were obtained from the Materials Project database (MP-ID: mp-752929, 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(CO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78512593
_cell_length_b   22.62364172
_cell_length_c   4.78662276
_cell_angle_alpha   83.99033653
_cell_angle_beta   60.00636650
_cell_angle_gamma   83.92127153
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe(CO3)2
_chemical_formula_sum   'Fe4 C8 O24'
_cell_volume   445.46032380
_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  0.12502300  0.62491100  0.12472300  1.0
  Fe  Fe1  1  0.37502100  0.87462400  0.37555500  1.0
  Fe  Fe2  1  0.62478500  0.12535300  0.62485000  1.0
  Fe  Fe3  1  0.87511300  0.37507700  0.87503000  1.0
  C  C4  1  0.94102300  0.17645000  0.94136500  1.0
  C  C5  1  0.19126100  0.42616500  0.19156800  1.0
  C  C6  1  0.44126800  0.67604100  0.44128500  1.0
  C  C7  1  0.69125200  0.92588700  0.69193600  1.0
  C  C8  1  0.30863100  0.07421400  0.30829500  1.0
  C  C9  1  0.55887400  0.32396100  0.55844300  1.0
  C  C10  1  0.80885300  0.57378500  0.80819600  1.0
  C  C11  1  0.05894200  0.82351000  0.05890300  1.0
  O  O12  1  0.55629200  0.07371900  0.34713400  1.0
  O  O13  1  0.80669300  0.32346300  0.59713600  1.0
  O  O14  1  0.05653400  0.57329900  0.84709100  1.0
  O  O15  1  0.30675600  0.82306400  0.09737700  1.0
  O  O16  1  0.90224600  0.17694100  0.22728200  1.0
  O  O17  1  0.15258000  0.42665200  0.47739900  1.0
  O  O18  1  0.40259500  0.67650000  0.72708700  1.0
  O  O19  1  0.65244400  0.92631800  0.97775800  1.0
  O  O20  1  0.22694400  0.17694400  0.69377000  1.0
  O  O21  1  0.47715400  0.42665000  0.94391200  1.0
  O  O22  1  0.72708500  0.67650200  0.19368800  1.0
  O  O23  1  0.97711200  0.92631800  0.44436800  1.0
  O  O24  1  0.02273800  0.07373500  0.55582500  1.0
  O  O25  1  0.27299800  0.32347600  0.80615000  1.0
  O  O26  1  0.52287100  0.57331200  0.05575300  1.0
  O  O27  1  0.77312000  0.82308100  0.30656300  1.0
  O  O28  1  0.34743300  0.07372600  0.02245100  1.0
  O  O29  1  0.59750300  0.32347500  0.27262100  1.0
  O  O30  1  0.84770000  0.57331200  0.52226800  1.0
  O  O31  1  0.09737900  0.82306500  0.77310800  1.0
  O  O32  1  0.69325100  0.17695600  0.90258000  1.0
  O  O33  1  0.94348100  0.42666200  0.15284500  1.0
  O  O34  1  0.19351800  0.67650700  0.40259000  1.0
  O  O35  1  0.44352800  0.92634400  0.65309700  1.0
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