Mg14FeSb

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1027862 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14FeSb

MP-ID

mp-1027862

Elements

Sites

Density

2.5096

g/cm³

Volume

342.66

Å³

Cell a

6.2497

Cell b

6.2881

Cell c

10.0891

α Angle

90.00

β Angle

90.00

γ Angle

120.20

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
8.76	10.0891	100.0	(0,0,1)
16.31	5.4345	7.9	(1,-1,0)
16.41	5.4012	24.5	(1,0,0)
17.58	5.0446	19.7	(0,0,2)
18.54	4.7845	6.8	(1,-1,1)
18.54	4.7845	6.8	(0,1,1)
18.63	4.7618	35.5	(1,0,1)
24.07	3.6972	10.2	(1,-1,2)
24.14	3.6867	16.7	(1,0,2)
26.50	3.3630	4.4	(0,0,3)
28.39	3.1441	6.1	(1,-2,0)
28.57	3.1248	2.7	(2,-1,0)
29.76	3.0017	9.6	(1,-2,1)
29.94	2.9849	5.7	(2,-1,1)
31.28	2.8597	5.9	(1,-1,3)
31.33	2.8549	8.2	(1,0,3)
32.96	2.7172	43.0	(2,-2,0)
33.17	2.7006	19.8	(2,0,0)
33.59	2.6683	7.6	(1,-2,2)
33.74	2.6564	3.7	(2,-1,2)
34.17	2.6237	6.9	(2,-2,1)
34.17	2.6237	6.9	(0,2,1)
34.38	2.6088	6.6	(2,0,1)
35.59	2.5223	57.0	(0,0,4)

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Energy Properties

Formation Energy/atom

0.09521

eV/atom

Energy/atom

-2.11889

eV/atom

Energy above Hull

0.1621

eV/atom

Uncorrected Energy

-2.1069

eV/atom

Volume/atom

21.42

Å³

c/a Ratio

1.6143

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0648

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000190

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)

aaacgmne

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027862

Reference Citation

The crystal structure and related material properties of Mg14FeSb were obtained from the Materials Project database (MP-ID: mp-1027862, 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   6.24966081
_cell_length_b   6.28813901
_cell_length_c   10.08909000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.20388192
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14FeSb
_chemical_formula_sum   'Mg14 Fe1 Sb1'
_cell_volume   342.66149202
_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  0.16739273  0.33369587  0.62500000  1.0
  Mg  Mg1  1  0.17059532  0.83529716  0.62500000  1.0
  Mg  Mg2  1  0.67193631  0.33682498  0.12500000  1.0
  Mg  Mg3  1  0.66625654  0.33017832  0.62500000  1.0
  Mg  Mg4  1  0.67193631  0.83511033  0.12500000  1.0
  Mg  Mg5  1  0.66625654  0.83607722  0.62500000  1.0
  Mg  Mg6  1  0.32795913  0.17338674  0.36276287  1.0
  Mg  Mg7  1  0.32795913  0.17338674  0.88723713  1.0
  Mg  Mg8  1  0.32795913  0.65457339  0.36276287  1.0
  Mg  Mg9  1  0.32795913  0.65457339  0.88723713  1.0
  Mg  Mg10  1  0.84428061  0.17214081  0.36522514  1.0
  Mg  Mg11  1  0.84428061  0.17214081  0.88477486  1.0
  Mg  Mg12  1  0.83096190  0.66548145  0.38024411  1.0
  Mg  Mg13  1  0.83096190  0.66548145  0.86975589  1.0
  Fe  Fe14  1  0.16800353  0.33400126  0.12500000  1.0
  Sb  Sb15  1  0.15530119  0.82765010  0.12500000  1.0

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