NaGeAu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-9249 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

NaGeAu

MP-ID

mp-9249

Elements

Sites

Density

8.0654

g/cm³

Volume

120.48

Å³

Cell a

4.4150

Cell b

5.6738

Cell c

5.6738

α Angle

79.02

β Angle

67.10

γ Angle

67.10

Space Group

Imm2

Point Group

mm2

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
16.98	5.2211	18.3	(0,0,1)
16.98	5.2211	18.3	(0,1,0)
23.33	3.8125	100.0	(1,0,0)
23.54	3.7801	43.9	(0,1,1)
23.62	3.7665	1.6	(1,1,0)
24.66	3.6096	61.9	(0,1,-1)
33.59	2.6681	7.5	(1,0,-1)
33.59	2.6681	22.5	(1,2,1)
34.21	2.6212	22.5	(1,1,-1)
34.21	2.6212	67.6	(1,2,0)
34.35	2.6106	36.5	(0,2,0)
39.29	2.2930	42.1	(0,2,-1)
40.88	2.2075	41.6	(2,1,1)
41.25	2.1886	36.4	(1,-1,-1)
41.25	2.1886	36.4	(1,2,2)
42.80	2.1129	2.2	(1,2,-1)
42.80	2.1129	2.2	(1,-1,2)
44.56	2.0332	3.3	(2,1,0)
44.56	2.0332	3.3	(2,0,1)
47.71	1.9063	7.1	(2,0,0)
47.71	1.9063	7.1	(2,2,2)
48.14	1.8901	11.1	(0,2,2)
48.33	1.8832	10.5	(2,2,0)
48.33	1.8832	10.5	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.34726

eV/atom

Energy/atom

-23.02096

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.0210

eV/atom

Volume/atom

20.08

Å³

c/a Ratio

1.2851

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

Na · 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

0.1730

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.804%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6699

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.368

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Na-rich Multi-Component

Matrix Element

Na · 0.333

Related Tasks

Related computation task IDs (5)

aaadmmpr aaaekuvt aaaeuskb aaaeymgx aaafssms

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9249

Reference Citation

The crystal structure and related material properties of NaGeAu were obtained from the Materials Project database (MP-ID: mp-9249, 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_NaGeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41501127
_cell_length_b   5.67374684
_cell_length_c   5.67374699
_cell_angle_alpha   79.01679995
_cell_angle_beta   67.10313577
_cell_angle_gamma   67.10312057
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaGeAu
_chemical_formula_sum   'Na2 Ge2 Au2'
_cell_volume   120.48233717
_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
  Na  Na0  1  0.28369016  0.21630984  0.21630984  1.0
  Na  Na1  1  0.40603195  0.59396805  0.59396805  1.0
  Ge  Ge2  1  0.67700157  0.99939951  0.64659635  1.0
  Ge  Ge3  1  0.67700157  0.64659635  0.99939951  1.0
  Au  Au4  1  0.99920688  0.20645171  0.79513353  1.0
  Au  Au5  1  0.99920688  0.79513353  0.20645171  1.0

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