Mg6FeCO8

High-Entropy Materials HEA

MP-ID: mp-1032147 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Mg6FeCO8

MP-ID

mp-1032147

Elements

Sites

Density

3.6981

g/cm³

Volume

153.42

Å³

Cell a

8.5838

Cell b

4.2277

Cell c

4.2277

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.31	8.5838	23.4	(1,0,0)
20.70	4.2919	1.2	(2,0,0)
21.01	4.2277	2.2	(0,1,0)
23.46	3.7927	18.9	(1,1,0)
29.66	3.0119	1.7	(2,1,0)
31.26	2.8613	4.0	(3,0,0)
31.69	2.8231	10.8	(1,1,1)
36.63	2.4530	21.7	(2,1,1)
37.97	2.3696	5.5	(3,1,0)
42.11	2.1459	52.1	(4,0,0)
42.78	2.1139	100.0	(0,2,0)
43.80	2.0671	1.9	(3,1,1)
44.12	2.0525	2.9	(1,2,0)
49.36	1.8464	5.2	(1,2,1)
53.93	1.7002	3.3	(3,2,0)
57.98	1.5906	1.6	(5,1,0)
58.51	1.5774	3.0	(3,2,1)
61.58	1.5059	56.4	(4,2,0)
62.10	1.4947	27.7	(0,2,2)
62.37	1.4887	2.7	(5,1,1)
71.17	1.3248	1.4	(3,2,2)
71.41	1.3210	1.9	(1,3,1)
73.37	1.2905	4.0	(6,1,1)
74.31	1.2764	8.3	(2,3,1)

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Energy Properties

Formation Energy/atom

-2.15278

eV/atom

Energy/atom

-6.34450

eV/atom

Energy above Hull

0.5093

eV/atom

Uncorrected Energy

-5.8600

eV/atom

Volume/atom

9.59

Å³

c/a Ratio

0.4925

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.2037

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.063

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8208

J/mol·K

Ω Parameter

1.6928

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.864%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0004

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.781

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgsvz aaacgszj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1032147

Reference Citation

The crystal structure and related material properties of Mg6FeCO8 were obtained from the Materials Project database (MP-ID: mp-1032147, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Mg6FeCO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58374653
_cell_length_b   4.22772108
_cell_length_c   4.22772108
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6FeCO8
_chemical_formula_sum   'Mg6 Fe1 C1 O8'
_cell_volume   153.42267112
_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
  Mg  Mg0  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.25751990  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.74248010  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.25751990  0.50000000  0.00000000  1.0
  Mg  Mg5  1  0.74248010  0.50000000  0.00000000  1.0
  Fe  Fe6  1  0.00000000  0.00000000  0.00000000  1.0
  C  C7  1  0.50000000  0.00000000  0.00000000  1.0
  O  O8  1  0.25053627  0.00000000  0.00000000  1.0
  O  O9  1  0.74946373  0.00000000  0.00000000  1.0
  O  O10  1  0.25054079  0.50000000  0.50000000  1.0
  O  O11  1  0.74945921  0.50000000  0.50000000  1.0
  O  O12  1  0.00000000  0.00000000  0.50000000  1.0
  O  O13  1  0.50000000  0.00000000  0.50000000  1.0
  O  O14  1  0.00000000  0.50000000  0.00000000  1.0
  O  O15  1  0.50000000  0.50000000  0.00000000  1.0

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