Y2V2O7

高熵材料 HEA 传统材料 TRA

MP-ID: mp-642779 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Y2V2O7

MP-ID

mp-642779

Elements

Sites

Density

4.9641

g/cm³

Volume

262.05

Å³

Cell a

7.1829

Cell b

7.1829

Cell c

7.1829

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 16)

2θ	d (Å)	I	hkl
15.11	5.8648	3.1	(1,1,1)
29.16	3.0628	10.9	(2,2,1)
30.48	2.9324	100.0	(2,2,2)
35.34	2.5395	17.2	(2,2,0)
38.64	2.3304	2.5	(3,2,2)
46.45	1.9549	4.9	(3,3,3)
50.85	1.7957	62.0	(4,2,2)
53.36	1.7170	1.2	(4,3,2)
59.69	1.5491	1.4	(4,4,3)
60.45	1.5314	38.6	(4,4,2)
63.44	1.4662	5.0	(4,4,4)
71.31	1.3225	2.2	(5,4,4)
74.77	1.2698	8.4	(4,4,0)
82.18	1.1730	1.4	(6,4,3)
82.85	1.1652	15.0	(6,4,4)
85.50	1.1357	7.2	(6,4,2)

Get direct link

Energy Properties

Formation Energy/atom

-2.55138

eV/atom

Energy/atom

-8.53518

eV/atom

Energy above Hull

0.6698

eV/atom

Uncorrected Energy

-7.7889

eV/atom

Volume/atom

11.91

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0021

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.636

Element Family

Metalloid-Nonmetal

Solute Fraction

0.364

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9075

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5452

J/mol·K

Ω Parameter

5.3469

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.094%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9772

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.071

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8261

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaaddldg aaadnmkk aaadqztp aaaetlzb aaafiqmc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-642779

Reference Citation

The crystal structure and related material properties of Y2V2O7 were obtained from the Materials Project database (MP-ID: mp-642779, 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_Y2V2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18287412
_cell_length_b   7.18287412
_cell_length_c   7.18287412
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2V2O7
_chemical_formula_sum   'Y4 V4 O14'
_cell_volume   262.04734805
_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
  Y  Y0  1  0.62500000  0.62500000  0.62500000  1.0
  Y  Y1  1  0.62500000  0.12500000  0.62500000  1.0
  Y  Y2  1  0.12500000  0.62500000  0.62500000  1.0
  Y  Y3  1  0.62500000  0.62500000  0.12500000  1.0
  V  V4  1  0.12500000  0.62500000  0.12500000  1.0
  V  V5  1  0.62500000  0.12500000  0.12500000  1.0
  V  V6  1  0.12500000  0.12500000  0.62500000  1.0
  V  V7  1  0.12500000  0.12500000  0.12500000  1.0
  O  O8  1  0.24039100  0.24039100  0.75960900  1.0
  O  O9  1  0.24039100  0.75960900  0.75960900  1.0
  O  O10  1  0.75960900  0.24039100  0.75960900  1.0
  O  O11  1  0.75960900  0.75960900  0.24039100  1.0
  O  O12  1  0.00000000  0.00000000  0.00000000  1.0
  O  O13  1  0.49039100  0.00960900  0.49039100  1.0
  O  O14  1  0.00960900  0.49039100  0.49039100  1.0
  O  O15  1  0.00960900  0.49039100  0.00960900  1.0
  O  O16  1  0.25000000  0.25000000  0.25000000  1.0
  O  O17  1  0.49039100  0.00960900  0.00960900  1.0
  O  O18  1  0.75960900  0.24039100  0.24039100  1.0
  O  O19  1  0.24039100  0.75960900  0.24039100  1.0
  O  O20  1  0.00960900  0.00960900  0.49039100  1.0
  O  O21  1  0.49039100  0.49039100  0.00960900  1.0

Get direct link