Mg14FeC

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1099084 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14FeC

MP-ID

mp-1099084

Elements

Sites

Density

2.0786

g/cm³

Volume

326.04

Å³

Cell a

6.1729

Cell b

6.1729

Cell c

9.8802

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 22)

2θ	d (Å)	I	hkl
8.95	9.8802	8.3	(0,0,0,1)
16.58	5.3459	2.6	(1,0,-1,0)
18.87	4.7018	9.8	(1,0,-1,1)
30.34	2.9460	3.3	(2,-1,-1,1)
31.92	2.8040	3.0	(1,0,-1,3)
33.53	2.6729	24.5	(2,0,-2,0)
34.77	2.5802	2.3	(2,0,-2,1)
36.37	2.4701	25.9	(0,0,0,4)
38.29	2.3509	100.0	(2,0,-2,2)
40.04	2.2521	1.4	(2,-1,-1,3)
43.61	2.0754	1.1	(2,0,-2,3)
45.84	1.9796	2.0	(3,-1,-2,1)
50.30	1.8141	14.6	(2,0,-2,4)
53.18	1.7223	1.4	(3,-1,-2,3)
59.94	1.5432	16.4	(4,-2,-2,0)
66.72	1.4020	17.6	(2,0,-2,6)
70.46	1.3365	2.4	(4,0,-4,0)
72.18	1.3088	18.1	(4,-2,-2,4)
73.39	1.2901	12.8	(4,0,-4,2)
77.25	1.2350	2.5	(0,0,0,8)
81.97	1.1754	3.1	(4,0,-4,4)
86.88	1.1211	2.7	(2,0,-2,8)

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Energy Properties

Formation Energy/atom

0.36695

eV/atom

Energy/atom

-2.16602

eV/atom

Energy above Hull

0.3670

eV/atom

Uncorrected Energy

-2.1660

eV/atom

Volume/atom

20.38

Å³

c/a Ratio

1.6006

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7481

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008430

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.063

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

0.5742

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.883%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3176

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.781

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadyzdf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1099084

Reference Citation

The crystal structure and related material properties of Mg14FeC were obtained from the Materials Project database (MP-ID: mp-1099084, 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

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Raw CIF Data

# generated using pymatgen
data_Mg14FeC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17286397
_cell_length_b   6.17286397
_cell_length_c   9.88024100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999965
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14FeC
_chemical_formula_sum   'Mg14 Fe1 C1'
_cell_volume   326.04052528
_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  0.00071100  0.50035600  0.00000000  1.0
  Mg  Mg1  1  0.99807200  0.49903600  0.50000000  1.0
  Mg  Mg2  1  0.49964400  0.99928900  0.00000000  1.0
  Mg  Mg3  1  0.50096400  0.00192800  0.50000000  1.0
  Mg  Mg4  1  0.49964400  0.50035600  0.00000000  1.0
  Mg  Mg5  1  0.50096400  0.49903600  0.50000000  1.0
  Mg  Mg6  1  0.15920300  0.84079700  0.25125200  1.0
  Mg  Mg7  1  0.15920300  0.84079700  0.74874800  1.0
  Mg  Mg8  1  0.15920300  0.31840600  0.25125200  1.0
  Mg  Mg9  1  0.15920300  0.31840600  0.74874800  1.0
  Mg  Mg10  1  0.68159400  0.84079700  0.25125200  1.0
  Mg  Mg11  1  0.68159400  0.84079700  0.74874800  1.0
  Mg  Mg12  1  0.66666700  0.33333300  0.24869700  1.0
  Mg  Mg13  1  0.66666700  0.33333300  0.75130300  1.0
  Fe  Fe14  1  0.00000000  0.00000000  0.00000000  1.0
  C  C15  1  0.00000000  0.00000000  0.50000000  1.0

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