Yb6NpWO12

High-Entropy Materials HEA

MP-ID: mp-3296495 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Yb6NpWO12

MP-ID

mp-3296495

Elements

Sites

Density

10.0647

g/cm³

Volume

272.41

Å³

Cell a

6.4886

Cell b

6.4886

Cell c

6.4886

α Angle

92.46

β Angle

92.46

γ Angle

92.46

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
18.94	4.6854	2.9	(1,0,-1)
19.82	4.4801	8.1	(1,0,1)
19.82	4.4801	4.1	(1,1,0)
23.43	3.7961	5.0	(1,1,-1)
24.86	3.5820	41.9	(1,1,1)
27.55	3.2381	40.1	(2,0,0)
30.30	2.9495	100.0	(2,0,-1)
31.44	2.8457	33.8	(2,1,0)
33.12	2.7051	26.7	(2,-1,-1)
33.64	2.6638	96.4	(2,1,-1)
35.19	2.5504	17.3	(2,1,1)
38.42	2.3427	1.2	(2,0,-2)
40.97	2.2030	2.3	(2,1,-2)
41.85	2.1587	2.0	(0,0,3)
41.85	2.1587	4.0	(2,2,-1)
43.56	2.0776	3.1	(2,2,1)
43.60	2.0760	12.9	(3,-1,0)
43.60	2.0760	6.4	(3,0,-1)
44.85	2.0210	14.6	(1,0,3)
44.85	2.0210	29.2	(3,1,0)
45.50	1.9936	1.4	(3,-1,-1)
47.90	1.8992	1.9	(1,1,3)
47.90	1.8992	3.8	(3,1,1)
47.93	1.8981	2.7	(2,2,-2)

Get direct link

Energy Properties

Formation Energy/atom

-3.26697

eV/atom

Energy/atom

-24.52891

eV/atom

Energy above Hull

0.4919

eV/atom

Uncorrected Energy

-24.5289

eV/atom

Volume/atom

13.62

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8669

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.003180

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

0.9673

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0418

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.452%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0852

smaller = more stable mixing

VEC

7.263

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfomh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296495

Reference Citation

The crystal structure and related material properties of Yb6NpWO12 were obtained from the Materials Project database (MP-ID: mp-3296495, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Yb6NpWO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48858825
_cell_length_b   6.48858832
_cell_length_c   6.48858913
_cell_angle_alpha   92.45712058
_cell_angle_beta   92.45711681
_cell_angle_gamma   92.45712658
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb6NpWO12
_chemical_formula_sum   'Yb6 Np1 W1 O12'
_cell_volume   272.40535741
_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
  Yb  Yb0  1  0.93119933  0.43507633  0.73953583  1.0
  Yb  Yb1  1  0.73953583  0.93119933  0.43507633  1.0
  Yb  Yb2  1  0.56492367  0.26046417  0.06880067  1.0
  Yb  Yb3  1  0.43507633  0.73953583  0.93119933  1.0
  Yb  Yb4  1  0.26046417  0.06880067  0.56492367  1.0
  Yb  Yb5  1  0.06880067  0.56492367  0.26046417  1.0
  Np  Np6  1  0.00000000  0.00000000  0.00000000  1.0
  W  W7  1  0.50000000  0.50000000  0.50000000  1.0
  O  O8  1  0.92460114  0.29993525  0.06669710  1.0
  O  O9  1  0.93330290  0.07539886  0.70006475  1.0
  O  O10  1  0.78384031  0.58098300  0.45496101  1.0
  O  O11  1  0.70006475  0.93330290  0.07539886  1.0
  O  O12  1  0.58098300  0.45496101  0.78384031  1.0
  O  O13  1  0.54503899  0.21615969  0.41901700  1.0
  O  O14  1  0.45496101  0.78384031  0.58098300  1.0
  O  O15  1  0.41901700  0.54503899  0.21615969  1.0
  O  O16  1  0.29993525  0.06669710  0.92460114  1.0
  O  O17  1  0.21615969  0.41901700  0.54503899  1.0
  O  O18  1  0.06669710  0.92460114  0.29993525  1.0
  O  O19  1  0.07539886  0.70006475  0.93330290  1.0

Get direct link