Mg14SbMo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026455 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14SbMo

MP-ID

mp-1026455

Elements

Sites

Density

2.6670

g/cm³

Volume

347.41

Å³

Cell a

6.2820

Cell b

6.2820

Cell c

10.1652

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
16.29	5.4404	46.3	(1,0,-1,0)
17.45	5.0826	12.6	(0,0,0,2)
23.96	3.7140	33.0	(1,0,-1,2)
28.42	3.1410	11.5	(2,-1,-1,0)
32.93	2.7202	19.5	(2,0,-2,0)
32.93	2.7202	9.8	(0,2,-2,0)
33.54	2.6720	14.7	(2,-1,-1,2)
35.32	2.5413	25.2	(0,0,0,4)
37.50	2.3983	100.0	(2,0,-2,2)
39.12	2.3025	10.2	(1,0,-1,4)
44.04	2.0563	6.0	(3,-1,-2,0)
45.94	1.9757	6.2	(2,-1,-1,4)
47.71	1.9062	12.3	(3,-1,-2,2)
49.06	1.8570	18.4	(2,0,-2,4)
50.32	1.8135	2.3	(3,0,-3,0)
53.66	1.7080	3.8	(3,0,-3,2)
56.93	1.6176	3.1	(1,0,-1,6)
57.67	1.5985	1.8	(3,-1,-2,4)
57.67	1.5985	3.5	(2,1,-3,4)
58.80	1.5705	16.7	(4,-2,-2,0)
61.45	1.5089	1.8	(3,1,-4,0)
61.83	1.5005	1.7	(2,2,-4,2)
62.26	1.4911	2.3	(2,-1,-1,6)
62.97	1.4762	2.4	(3,0,-3,4)

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Energy Properties

Formation Energy/atom

0.08198

eV/atom

Energy/atom

-2.28060

eV/atom

Energy above Hull

0.1489

eV/atom

Uncorrected Energy

-2.2806

eV/atom

Volume/atom

21.71

Å³

c/a Ratio

1.6182

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2670

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000770

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

0.5903

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.833%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2636

smaller = more stable mixing

VEC

2.438

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.821

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.763

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgklb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026455

Reference Citation

The crystal structure and related material properties of Mg14SbMo were obtained from the Materials Project database (MP-ID: mp-1026455, 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…

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Raw CIF Data

# generated using pymatgen
data_Mg14SbMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28199100
_cell_length_b   6.28199050
_cell_length_c   10.16523114
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000261
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14SbMo
_chemical_formula_sum   'Mg14 Sb1 Mo1'
_cell_volume   347.41011897
_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  0.16562810  0.83281355  0.12500000  1.0
  Mg  Mg1  1  0.16643056  0.83321478  0.62500000  1.0
  Mg  Mg2  1  0.66718645  0.33437190  0.12500000  1.0
  Mg  Mg3  1  0.66678522  0.33356944  0.62500000  1.0
  Mg  Mg4  1  0.66718645  0.83281355  0.12500000  1.0
  Mg  Mg5  1  0.66678522  0.83321478  0.62500000  1.0
  Mg  Mg6  1  0.32852922  0.17147078  0.36364041  1.0
  Mg  Mg7  1  0.32852922  0.17147078  0.88635959  1.0
  Mg  Mg8  1  0.32852922  0.65705944  0.36364041  1.0
  Mg  Mg9  1  0.32852922  0.65705944  0.88635959  1.0
  Mg  Mg10  1  0.84294056  0.17147078  0.36364041  1.0
  Mg  Mg11  1  0.84294056  0.17147078  0.88635959  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37318602  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87681398  1.0
  Sb  Sb14  1  0.16666700  0.33333300  0.62500000  1.0
  Mo  Mo15  1  0.16666700  0.33333300  0.12500000  1.0

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