NaYb(AgGe)2

High-Entropy Materials HEA

MP-ID: mp-3249384 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

NaYb(AgGe)2

MP-ID

mp-3249384

Elements

Sites

Density

7.5733

g/cm³

Volume

122.14

Å³

Cell a

5.6875

Cell b

5.6875

Cell c

5.6875

α Angle

133.36

β Angle

104.27

γ Angle

93.84

Space Group

Imm2

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
17.07	5.1931	31.4	(0,1,-1)
17.07	5.1931	31.4	(1,0,0)
22.89	3.8848	14.7	(1,1,-1)
23.51	3.7844	24.1	(0,0,1)
25.52	3.4908	7.0	(1,-1,1)
33.05	2.7108	62.0	(1,1,-2)
34.50	2.5999	33.3	(0,1,-2)
34.50	2.5999	100.0	(1,-2,1)
34.54	2.5965	24.0	(0,2,-2)
34.54	2.5965	24.0	(2,0,0)
37.02	2.4282	5.5	(1,2,-2)
37.02	2.4282	5.5	(2,1,-1)
40.04	2.2517	53.3	(1,-1,-1)
40.17	2.2451	87.0	(2,1,-2)
40.46	2.2294	16.9	(1,-2,2)
40.46	2.2294	16.9	(2,-1,1)
43.79	2.0675	5.7	(1,-1,2)
43.82	2.0658	11.7	(1,0,-2)
46.62	1.9481	4.3	(2,0,-2)
46.77	1.9424	2.0	(2,2,-2)
48.09	1.8922	2.2	(0,0,2)
48.19	1.8883	8.2	(1,2,-3)
48.19	1.8883	8.2	(2,1,0)
49.97	1.8251	6.1	(0,2,-3)

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Energy Properties

Formation Energy/atom

-0.36999

eV/atom

Energy/atom

-18.79487

eV/atom

Energy above Hull

0.0483

eV/atom

Uncorrected Energy

-18.7949

eV/atom

Volume/atom

20.36

Å³

c/a Ratio

1.0000

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

Ag · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.4807

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.516%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4540

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.379

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwui

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249384

Reference Citation

The crystal structure and related material properties of NaYb(AgGe)2 were obtained from the Materials Project database (MP-ID: mp-3249384, 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_NaYb(AgGe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68747326
_cell_length_b   5.68747454
_cell_length_c   5.68747474
_cell_angle_alpha   133.35619817
_cell_angle_beta   104.27439299
_cell_angle_gamma   93.83608449
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaYb(AgGe)2
_chemical_formula_sum   'Na1 Yb1 Ag2 Ge2'
_cell_volume   122.13952136
_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
  Na  Na0  1  0.28547152  0.28547152  0.00000000  1.0
  Yb  Yb1  1  0.87089947  0.37089947  0.50000000  1.0
  Ag  Ag2  1  0.27640055  0.99086069  0.28554086  1.0
  Ag  Ag3  1  0.70531883  0.99086069  0.71445914  1.0
  Ge  Ge4  1  0.47663775  0.66185381  0.81478394  1.0
  Ge  Ge5  1  0.84706887  0.66185381  0.18521606  1.0

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