Mg14SnMo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026403 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14SnMo

MP-ID

mp-1026403

Elements

Sites

Density

2.6611

g/cm³

Volume

346.27

Å³

Cell a

6.2574

Cell b

6.2574

Cell c

10.2117

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
16.36	5.4190	67.7	(1,0,-1,0)
17.37	5.1059	18.6	(0,0,0,2)
18.54	4.7868	1.3	(1,0,-1,1)
23.95	3.7162	48.9	(1,0,-1,2)
28.53	3.1287	5.7	(2,-1,-1,0)
28.53	3.1287	11.4	(1,1,-2,0)
33.06	2.7095	43.6	(2,0,-2,0)
33.59	2.6677	22.1	(2,-1,-1,2)
35.15	2.5529	38.7	(0,0,0,4)
37.58	2.3934	100.0	(2,0,-2,2)
37.58	2.3934	50.0	(0,2,-2,2)
39.00	2.3095	15.8	(1,0,-1,4)
44.22	2.0482	9.1	(3,-1,-2,0)
45.88	1.9780	9.6	(2,-1,-1,4)
47.85	1.9010	6.3	(3,-1,-2,2)
47.85	1.9010	12.7	(2,1,-3,2)
49.03	1.8581	28.2	(2,0,-2,4)
50.53	1.8063	2.4	(3,0,-3,0)
50.53	1.8063	1.2	(0,3,-3,0)
53.83	1.7029	6.0	(3,0,-3,2)
53.87	1.7020	1.1	(0,0,0,6)
56.69	1.6238	4.8	(1,0,-1,6)
57.70	1.5976	8.4	(3,-1,-2,4)
59.05	1.5643	8.4	(4,-2,-2,0)

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Energy Properties

Formation Energy/atom

0.08895

eV/atom

Energy/atom

-2.26616

eV/atom

Energy above Hull

0.1203

eV/atom

Uncorrected Energy

-2.2662

eV/atom

Volume/atom

21.64

Å³

c/a Ratio

1.6320

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1269

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003250

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

0.9348

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.412%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2505

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.205

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.782

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkjb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026403

Reference Citation

The crystal structure and related material properties of Mg14SnMo were obtained from the Materials Project database (MP-ID: mp-1026403, 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_Mg14SnMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25735028
_cell_length_b   6.25734979
_cell_length_c   10.21174444
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000258
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14SnMo
_chemical_formula_sum   'Mg14 Sn1 Mo1'
_cell_volume   346.26728215
_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  0.16626708  0.83313304  0.12500000  1.0
  Mg  Mg1  1  0.16651554  0.83325727  0.62500000  1.0
  Mg  Mg2  1  0.66686696  0.33373292  0.12500000  1.0
  Mg  Mg3  1  0.66674273  0.33348446  0.62500000  1.0
  Mg  Mg4  1  0.66686696  0.83313304  0.12500000  1.0
  Mg  Mg5  1  0.66674273  0.83325727  0.62500000  1.0
  Mg  Mg6  1  0.32824358  0.17175642  0.38414962  1.0
  Mg  Mg7  1  0.32824358  0.17175642  0.86585038  1.0
  Mg  Mg8  1  0.32824358  0.65648816  0.38414962  1.0
  Mg  Mg9  1  0.32824358  0.65648816  0.86585038  1.0
  Mg  Mg10  1  0.84351184  0.17175642  0.38414962  1.0
  Mg  Mg11  1  0.84351184  0.17175642  0.86585038  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37668131  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87331869  1.0
  Sn  Sn14  1  0.16666700  0.33333300  0.12500000  1.0
  Mo  Mo15  1  0.16666700  0.33333300  0.62500000  1.0

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