NaYbAsO4

High-Entropy Materials HEA

MP-ID: mp-3292851 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

NaYbAsO4

MP-ID

mp-3292851

Elements

Sites

Density

5.7979

g/cm³

Volume

383.72

Å³

Cell a

5.1933

Cell b

6.5262

Cell c

11.3216

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

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
15.65	5.6608	39.2	(0,0,2)
18.80	4.7204	25.8	(1,0,1)
20.77	4.2763	3.4	(0,1,2)
21.87	4.0637	4.6	(1,1,0)
23.24	3.8269	3.2	(1,0,2)
23.26	3.8248	84.7	(1,1,1)
27.01	3.3012	1.0	(1,1,2)
27.33	3.2631	47.6	(0,2,0)
29.25	3.0529	29.7	(1,0,3)
31.61	2.8304	2.9	(0,0,4)
31.65	2.8271	19.2	(0,2,2)
32.38	2.7653	100.0	(1,1,3)
33.38	2.6842	29.0	(1,2,1)
34.54	2.5967	20.9	(0,1,4)
34.54	2.5967	17.9	(2,0,0)
35.47	2.5310	2.4	(2,0,1)
38.13	2.3602	10.2	(2,0,2)
38.14	2.3597	5.6	(2,1,1)
40.46	2.2294	7.0	(1,2,3)
40.65	2.2195	1.1	(2,1,2)
42.25	2.1392	1.0	(2,0,3)
42.27	2.1381	1.2	(0,2,4)
43.61	2.0756	1.3	(1,0,5)
44.60	2.0319	18.4	(2,2,0)

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Energy Properties

Formation Energy/atom

-2.15517

eV/atom

Energy/atom

-13.39678

eV/atom

Energy above Hull

0.3627

eV/atom

Uncorrected Energy

-13.3968

eV/atom

Volume/atom

13.70

Å³

c/a Ratio

2.1800

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.745%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0711

smaller = more stable mixing

VEC

4.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjcd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292851

Reference Citation

The crystal structure and related material properties of NaYbAsO4 were obtained from the Materials Project database (MP-ID: mp-3292851, 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_NaYbAsO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19333537
_cell_length_b   6.52621585
_cell_length_c   11.32159897
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaYbAsO4
_chemical_formula_sum   'Na4 Yb4 As4 O16'
_cell_volume   383.72100200
_cell_formula_units_Z   4
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  0.00000000  0.00000000  0.50000000  1.0
  Na  Na1  1  0.50000000  0.50000000  0.00000000  1.0
  Na  Na2  1  0.00000000  0.50000000  0.50000000  1.0
  Na  Na3  1  0.50000000  0.00000000  0.00000000  1.0
  Yb  Yb4  1  0.50188942  0.75000000  0.27939452  1.0
  Yb  Yb5  1  0.99811058  0.75000000  0.77939452  1.0
  Yb  Yb6  1  0.49811058  0.25000000  0.72060548  1.0
  Yb  Yb7  1  0.00188942  0.25000000  0.22060548  1.0
  As  As8  1  0.43366861  0.75000000  0.59937988  1.0
  As  As9  1  0.06633139  0.75000000  0.09937988  1.0
  As  As10  1  0.56633139  0.25000000  0.40062012  1.0
  As  As11  1  0.93366861  0.25000000  0.90062012  1.0
  O  O12  1  0.31780220  0.75000000  0.45931335  1.0
  O  O13  1  0.18219780  0.75000000  0.95931335  1.0
  O  O14  1  0.68219780  0.25000000  0.54068665  1.0
  O  O15  1  0.81780220  0.25000000  0.04068665  1.0
  O  O16  1  0.75798687  0.75000000  0.60599643  1.0
  O  O17  1  0.74201313  0.75000000  0.10599643  1.0
  O  O18  1  0.24201313  0.25000000  0.39400357  1.0
  O  O19  1  0.25798687  0.25000000  0.89400357  1.0
  O  O20  1  0.29406057  0.54690561  0.67062087  1.0
  O  O21  1  0.20593943  0.95309439  0.17062087  1.0
  O  O22  1  0.70593943  0.04690561  0.32937913  1.0
  O  O23  1  0.79406057  0.45309439  0.82937913  1.0
  O  O24  1  0.70593943  0.45309439  0.32937913  1.0
  O  O25  1  0.79406057  0.04690561  0.82937913  1.0
  O  O26  1  0.29406057  0.95309439  0.67062087  1.0
  O  O27  1  0.20593943  0.54690561  0.17062087  1.0

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