YbV4NiO12

High-Entropy Materials HEA

MP-ID: mp-3294635 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

YbV4NiO12

MP-ID

mp-3294635

Elements

Sites

Density

4.1339

g/cm³

Volume

252.06

Å³

Cell a

6.8078

Cell b

6.8078

Cell c

5.8865

α Angle

74.08

β Angle

74.08

γ Angle

83.38

Space Group

Point Group

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
13.54	6.5406	93.0	(1,0,0)
16.19	5.4751	11.3	(0,0,1)
18.30	4.8480	64.2	(1,0,1)
18.77	4.7285	1.1	(1,1,0)
19.61	4.5279	57.9	(1,-1,0)
19.79	4.4851	6.8	(1,1,1)
23.69	3.7550	39.5	(1,0,-1)
25.53	3.4893	4.0	(1,-1,1)
27.27	3.2703	7.3	(2,0,0)
28.00	3.1865	100.0	(2,0,1)
28.74	3.1065	4.4	(2,1,1)
29.14	3.0649	2.9	(1,1,-1)
30.02	2.9771	73.3	(2,1,0)
31.10	2.8756	6.0	(2,-1,0)
32.08	2.7903	11.9	(1,0,2)
32.71	2.7376	44.7	(0,0,2)
33.54	2.6716	27.8	(2,-1,1)
35.37	2.5381	35.2	(2,0,-1)
35.40	2.5358	3.1	(2,2,1)
36.05	2.4911	16.9	(2,1,2)
36.89	2.4363	11.3	(2,-1,-1)
37.09	2.4240	5.8	(2,0,2)
38.06	2.3642	2.1	(2,2,0)
38.43	2.3427	6.4	(1,-1,2)

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Energy Properties

Formation Energy/atom

-2.55746

eV/atom

Energy/atom

-12.36523

eV/atom

Energy above Hull

0.0904

eV/atom

Uncorrected Energy

-12.3652

eV/atom

Volume/atom

14.00

Å³

c/a Ratio

0.8647

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0004

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.003970

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

5.8754

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.574%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8839

smaller = more stable mixing

VEC

5.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.889

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflst

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294635

Reference Citation

The crystal structure and related material properties of YbV4NiO12 were obtained from the Materials Project database (MP-ID: mp-3294635, 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_YbV4NiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.80781605
_cell_length_b   6.80781614
_cell_length_c   5.88651536
_cell_angle_alpha   74.08135852
_cell_angle_beta   74.08135772
_cell_angle_gamma   83.37943367
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbV4NiO12
_chemical_formula_sum   'Yb1 V4 Ni1 O12'
_cell_volume   252.05880152
_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  0.92242066  0.07757934  0.50000000  1.0
  V  V1  1  0.78953057  0.61493249  0.49791776  1.0
  V  V2  1  0.60737637  0.78975748  0.01335726  1.0
  V  V3  1  0.38506751  0.21046943  0.50208224  1.0
  V  V4  1  0.21024252  0.39262363  0.98664274  1.0
  Ni  Ni5  1  0.08581638  0.91418362  1.00000000  1.0
  O  O6  1  0.96109006  0.79868547  0.35512758  1.0
  O  O7  1  0.91598462  0.39277456  0.53373260  1.0
  O  O8  1  0.79559308  0.95830933  0.92023809  1.0
  O  O9  1  0.63169476  0.62774339  0.29872558  1.0
  O  O10  1  0.60722544  0.08401538  0.46626740  1.0
  O  O11  1  0.64986240  0.65002486  0.78862130  1.0
  O  O12  1  0.37225661  0.36830524  0.70127442  1.0
  O  O13  1  0.37441292  0.90155524  0.04399704  1.0
  O  O14  1  0.34997514  0.35013760  0.21137870  1.0
  O  O15  1  0.20131453  0.03890994  0.64487242  1.0
  O  O16  1  0.09844476  0.62558708  0.95600296  1.0
  O  O17  1  0.04169067  0.20440692  0.07976191  1.0

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