Yb2NbMoO6

High-Entropy Materials HEA

MP-ID: mp-3296407 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Yb2NbMoO6

MP-ID

mp-3296407

Elements

Sites

Density

8.8812

g/cm³

Volume

235.93

Å³

Cell a

5.6503

Cell b

5.3871

Cell c

9.4843

α Angle

54.81

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

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
19.98	4.4446	1.4	(0,1,2)
22.81	3.8989	10.0	(1,1,1)
22.95	3.8755	8.2	(0,0,2)
25.50	3.4933	13.3	(1,1,2)
25.65	3.4728	13.2	(1,1,0)
31.67	2.8251	39.8	(2,0,0)
32.45	2.7588	100.0	(1,1,3)
32.70	2.7386	98.8	(1,1,-1)
33.26	2.6934	47.6	(0,2,2)
33.77	2.6543	17.4	(2,0,1)
38.71	2.3259	3.1	(1,2,3)
38.92	2.3138	3.1	(1,2,1)
39.47	2.2829	3.5	(2,0,2)
40.60	2.2223	3.9	(0,2,4)
41.00	2.2013	3.9	(0,2,0)
41.80	2.1610	4.9	(1,1,4)
42.10	2.1465	5.4	(1,1,-2)
42.94	2.1065	1.0	(2,1,3)
46.59	1.9494	35.5	(2,2,2)
46.89	1.9378	25.9	(0,0,4)
47.70	1.9066	10.0	(2,0,3)
48.04	1.8938	8.7	(2,2,3)
48.22	1.8873	8.5	(2,2,1)
51.37	1.7787	1.4	(1,2,5)

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Energy Properties

Formation Energy/atom

-2.82504

eV/atom

Energy/atom

-18.79504

eV/atom

Energy above Hull

0.4004

eV/atom

Uncorrected Energy

-18.7950

eV/atom

Volume/atom

11.80

Å³

c/a Ratio

1.6786

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9997

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.008480

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

30.8138

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.730%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9945

smaller = more stable mixing

VEC

6.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.240

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoix

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296407

Reference Citation

The crystal structure and related material properties of Yb2NbMoO6 were obtained from the Materials Project database (MP-ID: mp-3296407, 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_Yb2NbMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65027824
_cell_length_b   5.38709423
_cell_length_c   9.48425333
_cell_angle_alpha   54.81028710
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2NbMoO6
_chemical_formula_sum   'Yb4 Nb2 Mo2 O12'
_cell_volume   235.92915979
_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
  Yb  Yb0  1  0.43773315  0.26610363  0.75215799  1.0
  Yb  Yb1  1  0.93773315  0.73389637  0.74784201  1.0
  Yb  Yb2  1  0.56226685  0.73389637  0.24784201  1.0
  Yb  Yb3  1  0.06226685  0.26610363  0.25215799  1.0
  Nb  Nb4  1  0.50000000  0.50000000  0.00000000  1.0
  Nb  Nb5  1  0.00000000  0.50000000  0.50000000  1.0
  Mo  Mo6  1  0.50000000  0.00000000  0.50000000  1.0
  Mo  Mo7  1  0.00000000  0.00000000  0.00000000  1.0
  O  O8  1  0.20530297  0.36960931  0.93978142  1.0
  O  O9  1  0.70530297  0.63039069  0.56021858  1.0
  O  O10  1  0.79469703  0.63039069  0.06021858  1.0
  O  O11  1  0.29469703  0.36960931  0.43978142  1.0
  O  O12  1  0.30625596  0.74757725  0.05400585  1.0
  O  O13  1  0.80625596  0.25242275  0.44599415  1.0
  O  O14  1  0.69374404  0.25242275  0.94599415  1.0
  O  O15  1  0.19374404  0.74757725  0.55400585  1.0
  O  O16  1  0.04133250  0.14164850  0.74614988  1.0
  O  O17  1  0.54133250  0.85835150  0.75385012  1.0
  O  O18  1  0.45866750  0.14164850  0.24614988  1.0
  O  O19  1  0.95866750  0.85835150  0.25385012  1.0

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