MgAgSb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1018797 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

MgAgSb

MP-ID

mp-1018797

Elements

Sites

Density

6.3951

g/cm³

Volume

131.87

Å³

Cell a

4.4592

Cell b

4.4592

Cell c

6.6319

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

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
13.35	6.6319	42.2	(0,0,1)
24.05	3.7005	53.0	(1,0,1)
28.30	3.1531	2.3	(1,1,0)
31.41	2.8477	59.2	(1,1,1)
33.68	2.6609	1.6	(1,0,2)
39.44	2.2850	100.0	(1,1,2)
40.46	2.2296	50.4	(2,0,0)
40.82	2.2106	13.1	(0,0,3)
42.79	2.1134	9.3	(2,0,1)
45.81	1.9806	8.4	(1,0,3)
47.62	1.9097	16.8	(2,1,1)
55.42	1.6580	6.9	(0,0,4)
58.55	1.5766	16.4	(2,2,0)
58.82	1.5698	17.0	(2,0,3)
59.48	1.5540	1.2	(1,0,4)
60.35	1.5338	3.1	(2,2,1)
62.75	1.4807	6.5	(2,1,3)
64.22	1.4504	3.4	(3,0,1)
67.96	1.3793	11.7	(3,1,1)
70.82	1.3304	13.0	(2,0,4)
72.89	1.2977	30.8	(3,1,2)
73.83	1.2836	8.5	(2,2,3)
74.41	1.2749	1.3	(2,1,4)
74.66	1.2713	1.5	(1,0,5)

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Energy Properties

Formation Energy/atom

-0.25800

eV/atom

Energy/atom

-3.12547

eV/atom

Energy above Hull

0.0205

eV/atom

Uncorrected Energy

-3.0615

eV/atom

Volume/atom

21.98

Å³

c/a Ratio

1.4872

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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 · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.3948

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.890%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3243

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.610

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.581

Family

Mg-rich Multi-Component

Matrix Element

Mg · 0.333

Related Tasks

Related computation task IDs (4)

aaacgaam aaadisyy aaadsmwr aaaecfvs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018797

Reference Citation

The crystal structure and related material properties of MgAgSb were obtained from the Materials Project database (MP-ID: mp-1018797, 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_MgAgSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45920550
_cell_length_b   4.45920550
_cell_length_c   6.63186884
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAgSb
_chemical_formula_sum   'Mg2 Ag2 Sb2'
_cell_volume   131.87148675
_cell_formula_units_Z   2
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  0.75000000  0.75000000  0.70520512  1.0
  Mg  Mg1  1  0.25000000  0.25000000  0.29479488  1.0
  Ag  Ag2  1  0.75000000  0.25000000  0.00000000  1.0
  Ag  Ag3  1  0.25000000  0.75000000  0.00000000  1.0
  Sb  Sb4  1  0.75000000  0.75000000  0.27623258  1.0
  Sb  Sb5  1  0.25000000  0.25000000  0.72376742  1.0

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