Nd3Ga8Ag3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3293825 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Nd3Ga8Ag3

MP-ID

mp-3293825

Elements

Sites

Density

7.9177

g/cm³

Volume

275.60

Å³

Cell a

4.3746

Cell b

8.4387

Cell c

8.4387

α Angle

68.72

β Angle

74.98

γ Angle

74.98

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
11.45	7.7299	4.1	(0,1,0)
13.39	6.6140	1.6	(0,1,1)
22.36	3.9754	5.0	(1,1,0)
23.01	3.8649	1.4	(0,2,0)
28.51	3.1303	10.0	(1,2,0)
28.75	3.1055	5.8	(1,2,2)
28.75	3.1055	5.8	(1,-1,-1)
28.92	3.0874	1.3	(0,2,-1)
32.97	2.7164	17.3	(0,3,1)
34.48	2.6014	100.0	(1,3,1)
34.48	2.6014	33.3	(1,-2,0)
34.82	2.5766	24.8	(0,3,0)
34.92	2.5696	22.2	(1,2,-1)
35.21	2.5491	5.5	(0,3,2)
35.30	2.5423	5.3	(1,3,2)
35.30	2.5423	15.8	(1,2,3)
37.55	2.3952	36.3	(1,3,0)
37.78	2.3814	9.1	(0,2,-2)
39.82	2.2638	4.6	(1,3,3)
39.82	2.2638	4.6	(1,-2,-2)
40.25	2.2406	1.2	(0,3,-1)
40.94	2.2047	28.7	(0,3,3)
41.28	2.1873	46.9	(2,1,1)
43.82	2.0659	3.5	(1,3,-1)

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Energy Properties

Formation Energy/atom

-0.54116

eV/atom

Energy/atom

-17.96000

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.9600

eV/atom

Volume/atom

19.69

Å³

c/a Ratio

1.9290

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

Ga · 0.571

Element Family

PostTransition-Noble

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9800

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1475

J/mol·K

Ω Parameter

0.2277

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.431%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2922

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.607

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8920

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.554

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.571

Related Tasks

Related computation task IDs (1)

aaahfknp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293825

Reference Citation

The crystal structure and related material properties of Nd3Ga8Ag3 were obtained from the Materials Project database (MP-ID: mp-3293825, 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_Nd3Ga8Ag3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37457676
_cell_length_b   8.43873446
_cell_length_c   8.43873409
_cell_angle_alpha   68.71946110
_cell_angle_beta   74.97762413
_cell_angle_gamma   74.97761498
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3Ga8Ag3
_chemical_formula_sum   'Nd3 Ga8 Ag3'
_cell_volume   275.60205312
_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
  Nd  Nd1  1  0.19905664  0.80094336  0.80094336  1.0
  Nd  Nd2  1  0.80094336  0.19905664  0.19905664  1.0
  Ga  Ga3  1  0.35674484  0.36358135  0.92292897  1.0
  Ga  Ga4  1  0.64325516  0.63641865  0.07707103  1.0
  Ga  Ga5  1  0.35674484  0.92292897  0.36358135  1.0
  Ga  Ga6  1  0.64325516  0.07707103  0.63641865  1.0
  Ga  Ga7  1  0.15916034  0.47359154  0.20808777  1.0
  Ga  Ga8  1  0.84083966  0.52640846  0.79191223  1.0
  Ga  Ga9  1  0.15916034  0.20808777  0.47359154  1.0
  Ga  Ga10  1  0.84083966  0.79191223  0.52640846  1.0
  Ag  Ag11  1  0.50000000  0.00000000  0.00000000  1.0
  Ag  Ag12  1  1.00000000  0.80288375  0.19711625  1.0
  Ag  Ag13  1  0.00000000  0.19711625  0.80288375  1.0

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