Mg14FeSn

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1027907 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14FeSn

MP-ID

mp-1027907

Elements

Sites

Density

2.4453

g/cm³

Volume

349.60

Å³

Cell a

6.2742

Cell b

6.2849

Cell c

10.2431

α Angle

90.00

β Angle

90.00

γ Angle

120.06

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
8.63	10.2431	100.0	(0,0,1)
16.29	5.4398	8.4	(1,-1,0)
16.32	5.4305	25.0	(1,0,0)
17.31	5.1216	20.7	(0,0,2)
18.47	4.8043	14.4	(1,-1,1)
18.49	4.7980	36.5	(1,0,1)
23.86	3.7289	5.0	(1,-1,2)
23.86	3.7289	5.0	(0,1,2)
23.88	3.7259	18.1	(1,0,2)
26.10	3.4144	5.7	(0,0,3)
28.40	3.1424	6.4	(1,-2,0)
28.45	3.1371	2.8	(2,-1,0)
29.74	3.0042	10.6	(1,-2,1)
29.79	2.9996	2.8	(2,-1,1)
29.79	2.9996	2.8	(1,1,1)
30.92	2.8919	5.6	(1,-1,3)
30.94	2.8905	9.4	(1,0,3)
32.93	2.7199	45.3	(2,-2,0)
32.99	2.7153	22.0	(2,0,0)
33.46	2.6785	8.3	(1,-2,2)
33.50	2.6751	3.9	(2,-1,2)
34.11	2.6288	15.2	(2,-2,1)
34.16	2.6246	7.5	(2,0,1)
35.04	2.5608	64.1	(0,0,4)

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Energy Properties

Formation Energy/atom

0.07187

eV/atom

Energy/atom

-2.13477

eV/atom

Energy above Hull

0.1032

eV/atom

Uncorrected Energy

-2.1348

eV/atom

Volume/atom

21.85

Å³

c/a Ratio

1.6326

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3415

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006700

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

1.4863

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.322%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1948

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.469

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgmox

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027907

Reference Citation

The crystal structure and related material properties of Mg14FeSn were obtained from the Materials Project database (MP-ID: mp-1027907, 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_Mg14FeSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27421017
_cell_length_b   6.28487188
_cell_length_c   10.24309618
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.05623328
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14FeSn
_chemical_formula_sum   'Mg14 Fe1 Sn1'
_cell_volume   349.59966205
_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  0.16714640  0.33357270  0.62500000  1.0
  Mg  Mg1  1  0.16795438  0.83397669  0.62500000  1.0
  Mg  Mg2  1  0.66976306  0.33450389  0.12500000  1.0
  Mg  Mg3  1  0.66589496  0.33228559  0.62500000  1.0
  Mg  Mg4  1  0.66976306  0.83525817  0.12500000  1.0
  Mg  Mg5  1  0.66589496  0.83360836  0.62500000  1.0
  Mg  Mg6  1  0.32925758  0.17123113  0.36734553  1.0
  Mg  Mg7  1  0.32925758  0.17123113  0.88265447  1.0
  Mg  Mg8  1  0.32925758  0.65802744  0.36734553  1.0
  Mg  Mg9  1  0.32925758  0.65802744  0.88265447  1.0
  Mg  Mg10  1  0.84165522  0.17082811  0.36846436  1.0
  Mg  Mg11  1  0.84165522  0.17082811  0.88153564  1.0
  Mg  Mg12  1  0.83229596  0.66614848  0.37808152  1.0
  Mg  Mg13  1  0.83229596  0.66614848  0.87191848  1.0
  Fe  Fe14  1  0.16648412  0.33324156  0.12500000  1.0
  Sn  Sn15  1  0.16216637  0.83108269  0.12500000  1.0

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