Mg14CuSb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026892 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14CuSb

MP-ID

mp-1026892

Elements

Sites

Density

2.4855

g/cm³

Volume

351.13

Å³

Cell a

6.2756

Cell b

6.2755

Cell c

10.2952

α Angle

90.00

β Angle

90.00

γ Angle

120.00

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
8.59	10.2952	65.3	(0,0,0,1)
16.31	5.4349	16.5	(1,0,-1,0)
16.31	5.4348	3.9	(1,-1,0,0)
17.23	5.1476	14.3	(0,0,0,2)
18.46	4.8063	24.8	(1,0,-1,1)
18.46	4.8062	6.6	(1,-1,0,1)
23.81	3.7373	13.1	(1,0,-1,2)
23.81	3.7373	4.3	(1,-1,0,2)
25.96	3.4317	4.8	(0,0,0,3)
28.44	3.1378	1.2	(2,-1,-1,0)
28.45	3.1377	4.3	(1,-2,1,0)
29.77	3.0015	2.3	(2,-1,-1,1)
29.77	3.0014	7.4	(1,-2,1,1)
30.81	2.9017	6.7	(1,0,-1,3)
30.81	2.9017	1.1	(1,-1,0,3)
30.81	2.9017	1.1	(0,1,-1,3)
32.96	2.7175	13.8	(2,0,-2,0)
32.96	2.7174	27.8	(2,-2,0,0)
33.44	2.6793	1.6	(2,-1,-1,2)
33.45	2.6792	5.6	(1,-2,1,2)
34.12	2.6275	5.2	(2,0,-2,1)
34.13	2.6274	10.5	(2,-2,0,1)
34.86	2.5738	39.8	(0,0,0,4)
37.42	2.4031	50.2	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

0.00655

eV/atom

Energy/atom

-1.93437

eV/atom

Energy above Hull

0.0919

eV/atom

Uncorrected Energy

-1.9224

eV/atom

Volume/atom

21.95

Å³

c/a Ratio

1.6405

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.4289

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.305%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2215

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.525

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.801

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacglbw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026892

Reference Citation

The crystal structure and related material properties of Mg14CuSb were obtained from the Materials Project database (MP-ID: mp-1026892, 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_Mg14CuSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27561810
_cell_length_b   6.27545486
_cell_length_c   10.29520729
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99914477
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CuSb
_chemical_formula_sum   'Mg14 Cu1 Sb1'
_cell_volume   351.13262808
_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  0.16812893  0.33406396  0.62500000  1.0
  Mg  Mg1  1  0.16739428  0.83369664  0.62500000  1.0
  Mg  Mg2  1  0.66821861  0.33385462  0.12500000  1.0
  Mg  Mg3  1  0.66541957  0.33320782  0.62500000  1.0
  Mg  Mg4  1  0.66821861  0.83436300  0.12500000  1.0
  Mg  Mg5  1  0.66541957  0.83221074  0.62500000  1.0
  Mg  Mg6  1  0.33177465  0.17135184  0.37079698  1.0
  Mg  Mg7  1  0.33177465  0.17135184  0.87920302  1.0
  Mg  Mg8  1  0.33177465  0.66042380  0.37079698  1.0
  Mg  Mg9  1  0.33177465  0.66042380  0.87920302  1.0
  Mg  Mg10  1  0.83820904  0.16910502  0.37144785  1.0
  Mg  Mg11  1  0.83820904  0.16910502  0.87855215  1.0
  Mg  Mg12  1  0.83130138  0.66565119  0.37815436  1.0
  Mg  Mg13  1  0.83130138  0.66565119  0.87184564  1.0
  Cu  Cu14  1  0.16630948  0.33315424  0.12500000  1.0
  Sb  Sb15  1  0.16477150  0.83238525  0.12500000  1.0

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