Mg14FeSi

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1027884 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14FeSi

MP-ID

mp-1027884

Elements

Sites

Density

2.1457

g/cm³

Volume

328.28

Å³

Cell a

6.1561

Cell b

6.1561

Cell c

10.0027

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
8.84	10.0027	7.0	(0,0,0,1)
16.63	5.3313	8.9	(1,0,-1,0)
17.73	5.0013	1.8	(0,0,0,2)
18.86	4.7048	5.9	(1,0,-1,1)
24.40	3.6476	3.0	(1,0,-1,2)
29.01	3.0780	1.0	(1,1,-2,0)
30.38	2.9419	1.5	(2,-1,-1,1)
31.65	2.8269	1.2	(1,0,-1,3)
33.62	2.6657	24.6	(2,0,-2,0)
33.62	2.6657	12.3	(0,2,-2,0)
34.21	2.6214	1.7	(2,-1,-1,2)
34.83	2.5758	1.0	(2,0,-2,1)
35.91	2.5007	39.8	(0,0,0,4)
38.26	2.3524	100.0	(2,0,-2,2)
38.26	2.3524	50.0	(0,2,-2,2)
39.82	2.2640	1.7	(1,0,-1,4)
39.86	2.2617	1.2	(2,-1,-1,3)
48.72	1.8690	2.6	(3,-1,-2,2)
50.01	1.8238	22.6	(2,0,-2,4)
60.12	1.5390	24.7	(4,-2,-2,0)
66.11	1.4135	18.0	(2,0,-2,6)
66.11	1.4135	9.0	(0,2,-2,6)
70.68	1.3328	3.7	(4,0,-4,0)
72.06	1.3107	27.4	(4,-2,-2,4)

Get direct link

Energy Properties

Formation Energy/atom

0.15261

eV/atom

Energy/atom

-2.14251

eV/atom

Energy above Hull

0.2121

eV/atom

Uncorrected Energy

-2.1469

eV/atom

Volume/atom

20.52

Å³

c/a Ratio

1.6249

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0252

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

0.063

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

0.9770

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.269%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1840

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.047

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgmoa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027884

Reference Citation

The crystal structure and related material properties of Mg14FeSi were obtained from the Materials Project database (MP-ID: mp-1027884, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mg14FeSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15604634
_cell_length_b   6.15604587
_cell_length_c   10.00266450
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000250
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14FeSi
_chemical_formula_sum   'Mg14 Fe1 Si1'
_cell_volume   328.28425285
_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  0.16595881  0.83297891  0.12500000  1.0
  Mg  Mg1  1  0.16657676  0.83328788  0.62500000  1.0
  Mg  Mg2  1  0.66702109  0.33404119  0.12500000  1.0
  Mg  Mg3  1  0.66671212  0.33342324  0.62500000  1.0
  Mg  Mg4  1  0.66702109  0.83297891  0.12500000  1.0
  Mg  Mg5  1  0.66671212  0.83328788  0.62500000  1.0
  Mg  Mg6  1  0.32633882  0.17366118  0.36814395  1.0
  Mg  Mg7  1  0.32633882  0.17366118  0.88185605  1.0
  Mg  Mg8  1  0.32633882  0.65267863  0.36814395  1.0
  Mg  Mg9  1  0.32633882  0.65267863  0.88185605  1.0
  Mg  Mg10  1  0.84732137  0.17366118  0.36814395  1.0
  Mg  Mg11  1  0.84732137  0.17366118  0.88185605  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37456537  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87543463  1.0
  Fe  Fe14  1  0.16666700  0.33333300  0.12500000  1.0
  Si  Si15  1  0.16666700  0.33333300  0.62500000  1.0

Get direct link