Mg14FeSb

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1027786 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14FeSb

MP-ID

mp-1027786

Elements

Sites

Density

2.4591

g/cm³

Volume

349.70

Å³

Cell a

6.2747

Cell b

6.2747

Cell c

10.2563

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
8.62	10.2563	5.0	(0,0,0,1)
16.31	5.4340	31.8	(1,0,-1,0)
17.29	5.1282	8.9	(0,0,0,2)
18.48	4.8017	9.2	(1,0,-1,1)
23.86	3.7296	22.8	(1,0,-1,2)
26.06	3.4188	2.0	(0,0,0,3)
28.45	3.1373	7.9	(2,-1,-1,0)
29.78	3.0001	3.6	(2,-1,-1,1)
30.90	2.8937	3.6	(1,0,-1,3)
32.97	2.7170	27.6	(2,0,-2,0)
33.48	2.6762	10.0	(2,-1,-1,2)
34.14	2.6264	2.8	(2,0,-2,1)
34.99	2.5641	25.8	(0,0,0,4)
37.46	2.4009	100.0	(2,0,-2,2)
38.84	2.3189	4.7	(1,0,-1,4)
38.84	2.3189	2.3	(0,1,-1,4)
38.96	2.3115	1.0	(2,-1,-1,3)
44.09	2.0539	4.0	(3,-1,-2,0)
45.01	2.0139	1.4	(3,-1,-2,1)
45.70	1.9854	4.4	(2,-1,-1,4)
47.70	1.9066	5.6	(3,-1,-2,2)
47.70	1.9066	2.8	(1,2,-3,2)
48.84	1.8648	17.5	(2,0,-2,4)
50.38	1.8113	1.0	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

0.05487

eV/atom

Energy/atom

-2.15923

eV/atom

Energy above Hull

0.1218

eV/atom

Uncorrected Energy

-2.1472

eV/atom

Volume/atom

21.86

Å³

c/a Ratio

1.6346

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.1265

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006080

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

0.6973

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.589%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2120

smaller = more stable mixing

VEC

2.563

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.400

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgmkg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027786

Reference Citation

The crystal structure and related material properties of Mg14FeSb were obtained from the Materials Project database (MP-ID: mp-1027786, 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_Mg14FeSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27465203
_cell_length_b   6.27465154
_cell_length_c   10.25632039
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000263
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14FeSb
_chemical_formula_sum   'Mg14 Fe1 Sb1'
_cell_volume   349.70469103
_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  0.16450126  0.83225013  0.12500000  1.0
  Mg  Mg1  1  0.16537028  0.83268464  0.62500000  1.0
  Mg  Mg2  1  0.66774987  0.33549874  0.12500000  1.0
  Mg  Mg3  1  0.66731536  0.33462972  0.62500000  1.0
  Mg  Mg4  1  0.66774987  0.83225013  0.12500000  1.0
  Mg  Mg5  1  0.66731536  0.83268464  0.62500000  1.0
  Mg  Mg6  1  0.32936506  0.17063494  0.36186279  1.0
  Mg  Mg7  1  0.32936506  0.17063494  0.88813721  1.0
  Mg  Mg8  1  0.32936506  0.65873112  0.36186279  1.0
  Mg  Mg9  1  0.32936506  0.65873112  0.88813721  1.0
  Mg  Mg10  1  0.84126888  0.17063494  0.36186279  1.0
  Mg  Mg11  1  0.84126888  0.17063494  0.88813721  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37395628  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87604372  1.0
  Fe  Fe14  1  0.16666700  0.33333300  0.12500000  1.0
  Sb  Sb15  1  0.16666700  0.33333300  0.62500000  1.0

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