Mg14CdFe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1027778 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14CdFe

MP-ID

mp-1027778

Elements

Sites

Density

2.4876

g/cm³

Volume

339.45

Å³

Cell a

6.2885

Cell b

6.2885

Cell c

9.9118

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 24)

2θ	d (Å)	I	hkl
8.92	9.9118	4.0	(0,0,0,1)
16.28	5.4460	32.2	(1,0,-1,0)
17.90	4.9559	7.8	(0,0,0,2)
18.59	4.7730	7.4	(1,0,-1,1)
24.28	3.6654	19.4	(1,0,-1,2)
26.99	3.3039	1.4	(0,0,0,3)
28.39	3.1442	7.6	(2,-1,-1,0)
29.81	2.9971	3.1	(2,-1,-1,1)
31.68	2.8248	3.2	(1,0,-1,3)
32.89	2.7230	28.0	(2,0,-2,0)
33.76	2.6550	3.1	(2,-1,-1,2)
33.76	2.6550	6.2	(1,1,-2,2)
34.15	2.6257	2.3	(2,0,-2,1)
36.25	2.4780	24.0	(0,0,0,4)
37.69	2.3865	100.0	(2,0,-2,2)
39.97	2.2555	6.6	(1,0,-1,4)
43.99	2.0584	1.1	(3,-1,-2,0)
43.99	2.0584	2.2	(2,1,-3,0)
44.98	2.0154	1.7	(3,-1,-2,1)
46.67	1.9462	3.9	(2,-1,-1,4)
47.85	1.9009	5.9	(3,-1,-2,2)
47.85	1.9009	2.9	(1,2,-3,2)
49.75	1.8327	16.6	(2,0,-2,4)
50.26	1.8153	1.0	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

0.12017

eV/atom

Energy/atom

-1.89587

eV/atom

Energy above Hull

0.1329

eV/atom

Uncorrected Energy

-1.8959

eV/atom

Volume/atom

21.22

Å³

c/a Ratio

1.5762

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0260

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000080

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

0.000

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

1.2798

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.322%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1509

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.884

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgmjy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027778

Reference Citation

The crystal structure and related material properties of Mg14CdFe were obtained from the Materials Project database (MP-ID: mp-1027778, 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_Mg14CdFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28847467
_cell_length_b   6.28847417
_cell_length_c   9.91182442
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000258
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CdFe
_chemical_formula_sum   'Mg14 Cd1 Fe1'
_cell_volume   339.44922222
_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  0.16394398  0.83197149  0.12500000  1.0
  Mg  Mg1  1  0.16910414  0.83455157  0.62500000  1.0
  Mg  Mg2  1  0.66802851  0.33605602  0.12500000  1.0
  Mg  Mg3  1  0.66544843  0.33089586  0.62500000  1.0
  Mg  Mg4  1  0.66802851  0.83197149  0.12500000  1.0
  Mg  Mg5  1  0.66544843  0.83455157  0.62500000  1.0
  Mg  Mg6  1  0.32596482  0.17403518  0.36323580  1.0
  Mg  Mg7  1  0.32596482  0.17403518  0.88676420  1.0
  Mg  Mg8  1  0.32596482  0.65193064  0.36323580  1.0
  Mg  Mg9  1  0.32596482  0.65193064  0.88676420  1.0
  Mg  Mg10  1  0.84806936  0.17403518  0.36323580  1.0
  Mg  Mg11  1  0.84806936  0.17403518  0.88676420  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37732630  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87267370  1.0
  Cd  Cd14  1  0.16666700  0.33333300  0.62500000  1.0
  Fe  Fe15  1  0.16666700  0.33333300  0.12500000  1.0

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