NdMg2Ag

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-644504 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

NdMg2Ag

MP-ID

mp-644504

Elements

Sites

Density

5.3693

g/cm³

Volume

93.00

Å³

Cell a

5.0855

Cell b

5.0855

Cell c

5.0855

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 11)

2θ	d (Å)	I	hkl
21.40	4.1523	2.4	(1,1,1)
24.76	3.5960	55.4	(1,1,0)
35.30	2.5428	100.0	(2,1,1)
41.65	2.1685	1.4	(2,2,1)
43.59	2.0762	16.3	(2,2,2)
50.78	1.7980	17.3	(2,2,0)
57.29	1.6082	21.5	(3,2,1)
63.35	1.4681	34.9	(3,3,2)
74.65	1.2714	10.7	(4,2,2)
80.05	1.1987	10.2	(4,3,3)
85.36	1.1372	15.2	(4,3,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.10149

eV/atom

Energy/atom

-2.81950

eV/atom

Energy above Hull

0.0948

eV/atom

Uncorrected Energy

-2.8195

eV/atom

Volume/atom

23.25

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

46.464

GPa

G_VRH

17.132

GPa

Young's Modulus E

45.771

GPa

Poisson Ratio ν

0.336

Pugh Ratio K/G

2.712

Vickers Hardness Est.

0.280

GPa

Ductility

Brittle

Anisotropy

0.258

Lame λ

35.043

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3956

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.041%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3011

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.914

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.655

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2580

Homogeneous Poisson ν

0.3360

Debye Temperature

209.0

Sound Velocity

2,004.5

m/s

Homogeneity

0.3360

Related Tasks

Related computation task IDs (5)

aaachrvm aaadrmsm aaadygar aaaeuqcf aaafwxub

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-644504

Reference Citation

The crystal structure and related material properties of NdMg2Ag were obtained from the Materials Project database (MP-ID: mp-644504, 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_NdMg2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08553743
_cell_length_b   5.08553743
_cell_length_c   5.08553743
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdMg2Ag
_chemical_formula_sum   'Nd1 Mg2 Ag1'
_cell_volume   93.00270205
_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
  Nd  Nd0  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg1  1  0.75000000  0.75000000  0.75000000  1.0
  Mg  Mg2  1  0.25000000  0.25000000  0.25000000  1.0
  Ag  Ag3  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link