NaV2O4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-642750 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

NaV2O4

MP-ID

mp-642750

Elements

Sites

Density

4.4803

g/cm³

Volume

280.00

Å³

Cell a

2.8733

Cell b

9.1573

Cell c

10.6420

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
16.66	5.3210	20.1	(0,0,2)
19.29	4.6007	34.2	(0,1,2)
19.29	4.6006	34.2	(0,1,-2)
19.39	4.5786	100.0	(0,2,0)
25.67	3.4707	5.5	(0,2,2)
25.67	3.4706	5.5	(0,2,-2)
26.95	3.3078	2.1	(0,1,3)
26.96	3.3078	2.1	(0,1,-3)
30.47	2.9341	3.7	(0,3,1)
30.47	2.9341	3.7	(0,3,-1)
31.91	2.8042	1.4	(0,2,3)
31.91	2.8042	1.4	(0,2,-3)
32.27	2.7740	2.7	(1,0,-1)
32.27	2.7740	2.7	(1,0,1)
33.69	2.6605	95.7	(0,0,4)
33.76	2.6548	1.1	(1,1,1)
33.76	2.6548	1.1	(1,-1,-1)
33.76	2.6548	1.1	(1,1,-1)
33.76	2.6548	1.1	(1,-1,1)
33.86	2.6477	76.9	(0,3,2)
33.86	2.6477	76.8	(0,3,-2)
36.88	2.4371	32.4	(1,1,2)
36.88	2.4371	32.4	(1,-1,-2)
36.88	2.4370	32.4	(1,1,-2)

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Energy Properties

Formation Energy/atom

-2.41837

eV/atom

Energy/atom

-8.03285

eV/atom

Energy above Hull

0.0210

eV/atom

Uncorrected Energy

-10.5174

eV/atom

Volume/atom

10.00

Å³

c/a Ratio

3.7038

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.042860

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

1.9133

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.377%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0340

smaller = more stable mixing

VEC

3.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.940

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnrcb aaadqxge aaaetsat aaafyhsw aaagbfla

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-642750

Reference Citation

The crystal structure and related material properties of NaV2O4 were obtained from the Materials Project database (MP-ID: mp-642750, 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_NaV2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87327483
_cell_length_b   9.15724757
_cell_length_c   10.64195486
_cell_angle_alpha   89.99837350
_cell_angle_beta   90.00004375
_cell_angle_gamma   89.99983659
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaV2O4
_chemical_formula_sum   'Na4 V8 O16'
_cell_volume   280.00354932
_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  0.74998682  0.25687555  0.84779733  1.0
  Na  Na1  1  0.75001464  0.75681395  0.65227297  1.0
  Na  Na2  1  0.25001454  0.24309695  0.34773014  1.0
  Na  Na3  1  0.24998930  0.74319613  0.15219338  1.0
  V  V4  1  0.24995650  0.06282340  0.11412667  1.0
  V  V5  1  0.75004063  0.43715553  0.61408764  1.0
  V  V6  1  0.74999344  0.91506373  0.39582859  1.0
  V  V7  1  0.25000598  0.58493473  0.89583404  1.0
  V  V8  1  0.25003276  0.56274526  0.38586976  1.0
  V  V9  1  0.74995623  0.93727276  0.88591587  1.0
  V  V10  1  0.24999576  0.08486739  0.60417837  1.0
  V  V11  1  0.75000852  0.41513463  0.10414508  1.0
  O  O12  1  0.25002255  0.47973092  0.21765100  1.0
  O  O13  1  0.24998126  0.97971391  0.28231426  1.0
  O  O14  1  0.74997466  0.02026420  0.71771034  1.0
  O  O15  1  0.75001444  0.52031387  0.78230361  1.0
  O  O16  1  0.75004478  0.42246292  0.42894158  1.0
  O  O17  1  0.25004460  0.57739883  0.57100569  1.0
  O  O18  1  0.24995059  0.07751601  0.92900039  1.0
  O  O19  1  0.74995757  0.92260887  0.07103745  1.0
  O  O20  1  0.74999353  0.11236627  0.48045323  1.0
  O  O21  1  0.24999386  0.88753706  0.51954954  1.0
  O  O22  1  0.25001230  0.38764732  0.98045572  1.0
  O  O23  1  0.75001114  0.61244431  0.01953033  1.0
  O  O24  1  0.75002683  0.70798966  0.35188507  1.0
  O  O25  1  0.25002992  0.29191357  0.64813437  1.0
  O  O26  1  0.24996698  0.79200900  0.85194295  1.0
  O  O27  1  0.74997486  0.20810123  0.14810661  1.0

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