Mg14CdFe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1027800 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14CdFe

MP-ID

mp-1027800

Elements

Sites

Density

2.4941

g/cm³

Volume

338.57

Å³

Cell a

6.2737

Cell b

6.3019

Cell c

9.9033

α Angle

90.00

β Angle

90.00

γ Angle

120.15

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
8.93	9.9033	63.3	(0,0,1)
16.27	5.4494	4.0	(1,-1,0)
16.34	5.4250	16.1	(1,0,0)
17.91	4.9516	11.8	(0,0,2)
18.58	4.7743	7.3	(1,-1,1)
18.65	4.7579	22.3	(1,0,1)
24.29	3.6647	5.8	(1,-1,2)
24.34	3.6573	9.7	(1,0,2)
27.01	3.3011	1.9	(0,0,3)
28.32	3.1510	3.8	(1,-2,0)
28.45	3.1368	1.5	(2,-1,0)
29.75	3.0026	5.9	(1,-2,1)
29.88	2.9904	3.1	(2,-1,1)
31.69	2.8235	3.2	(1,-1,3)
31.73	2.8200	4.7	(1,0,3)
32.87	2.7247	14.0	(2,-2,0)
32.87	2.7247	14.0	(0,2,0)
33.02	2.7125	14.0	(2,0,0)
33.72	2.6584	4.6	(1,-2,2)
33.83	2.6499	2.0	(2,-1,2)
34.13	2.6271	8.3	(2,-2,1)
34.28	2.6162	4.1	(2,0,1)
36.28	2.4758	35.5	(0,0,4)
37.68	2.3872	100.0	(2,-2,2)

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Energy Properties

Formation Energy/atom

0.12628

eV/atom

Energy/atom

-1.88976

eV/atom

Energy above Hull

0.1390

eV/atom

Uncorrected Energy

-1.8898

eV/atom

Volume/atom

21.16

Å³

c/a Ratio

1.5785

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0036

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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)

aaacgmku

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027800

Reference Citation

The crystal structure and related material properties of Mg14CdFe were obtained from the Materials Project database (MP-ID: mp-1027800, 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_Mg14CdFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27371744
_cell_length_b   6.30192667
_cell_length_c   9.90325201
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.14885718
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CdFe
_chemical_formula_sum   'Mg14 Cd1 Fe1'
_cell_volume   338.57381882
_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  0.16781299  0.33390599  0.62500000  1.0
  Mg  Mg1  1  0.17105264  0.83552582  0.62500000  1.0
  Mg  Mg2  1  0.67224672  0.33713892  0.12500000  1.0
  Mg  Mg3  1  0.66484275  0.32967015  0.62500000  1.0
  Mg  Mg4  1  0.67224672  0.83510680  0.12500000  1.0
  Mg  Mg5  1  0.66484275  0.83517159  0.62500000  1.0
  Mg  Mg6  1  0.32474134  0.17317816  0.35888253  1.0
  Mg  Mg7  1  0.32474134  0.17317816  0.89111747  1.0
  Mg  Mg8  1  0.32474134  0.65156418  0.35888253  1.0
  Mg  Mg9  1  0.32474134  0.65156418  0.89111747  1.0
  Mg  Mg10  1  0.84700621  0.17350360  0.36339442  1.0
  Mg  Mg11  1  0.84700621  0.17350360  0.88660558  1.0
  Mg  Mg12  1  0.83282958  0.66641529  0.37730141  1.0
  Mg  Mg13  1  0.83282958  0.66641529  0.87269859  1.0
  Cd  Cd14  1  0.16253414  0.83126657  0.12500000  1.0
  Fe  Fe15  1  0.16578436  0.33289168  0.12500000  1.0

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