Lu2V2O7

高熵材料 HEA 传统材料 TRA

MP-ID: mp-642783 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Lu2V2O7

MP-ID

mp-642783

Elements

Sites

Density

7.4377

g/cm³

Volume

251.75

Å³

Cell a

7.0876

Cell b

7.0876

Cell c

7.0876

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 19)

2θ	d (Å)	I	hkl
15.31	5.7870	29.1	(1,1,1)
29.56	3.0222	30.0	(2,2,1)
30.90	2.8935	100.0	(2,2,2)
35.84	2.5058	27.6	(2,2,0)
39.18	2.2995	10.3	(3,2,2)
47.11	1.9290	11.7	(3,3,3)
51.58	1.7719	52.8	(4,2,2)
54.13	1.6943	8.3	(4,3,2)
60.58	1.5285	4.1	(4,4,3)
61.35	1.5111	41.3	(4,4,2)
64.40	1.4467	7.6	(4,4,4)
66.63	1.4036	4.7	(5,3,3)
72.42	1.3049	7.3	(5,4,4)
75.95	1.2529	7.7	(4,4,0)
78.03	1.2245	1.7	(5,5,3)
83.53	1.1574	4.1	(6,4,3)
84.21	1.1498	16.9	(6,4,4)
86.93	1.1206	10.8	(6,4,2)
88.97	1.1002	3.6	(6,5,4)

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Energy Properties

Formation Energy/atom

-2.66655

eV/atom

Energy/atom

-8.28900

eV/atom

Energy above Hull

0.5984

eV/atom

Uncorrected Energy

-7.5427

eV/atom

Volume/atom

11.44

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9988

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015880

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.924%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9634

smaller = more stable mixing

VEC

3.818

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8261

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadapvt aaadnkfx aaadrjos aaaetmtm aaafigmr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-642783

Reference Citation

The crystal structure and related material properties of Lu2V2O7 were obtained from the Materials Project database (MP-ID: mp-642783, 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_Lu2V2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.08756178
_cell_length_b   7.08756178
_cell_length_c   7.08756178
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2V2O7
_chemical_formula_sum   'Lu4 V4 O14'
_cell_volume   251.75353394
_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
  Lu  Lu0  1  0.62500000  0.12500000  0.62500000  1.0
  Lu  Lu1  1  0.62500000  0.62500000  0.62500000  1.0
  Lu  Lu2  1  0.12500000  0.62500000  0.62500000  1.0
  Lu  Lu3  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  0.24717300  0.75282700  0.24717300  1.0
  O  O9  1  0.00282700  0.49717300  0.00282700  1.0
  O  O10  1  0.24717300  0.75282700  0.75282700  1.0
  O  O11  1  0.00282700  0.49717300  0.49717300  1.0
  O  O12  1  0.75282700  0.24717300  0.75282700  1.0
  O  O13  1  0.75282700  0.24717300  0.24717300  1.0
  O  O14  1  0.00282700  0.00282700  0.49717300  1.0
  O  O15  1  0.25000000  0.25000000  0.25000000  1.0
  O  O16  1  0.75282700  0.75282700  0.24717300  1.0
  O  O17  1  0.49717300  0.49717300  0.00282700  1.0
  O  O18  1  0.49717300  0.00282700  0.00282700  1.0
  O  O19  1  0.00000000  0.00000000  0.00000000  1.0
  O  O20  1  0.24717300  0.24717300  0.75282700  1.0
  O  O21  1  0.49717300  0.00282700  0.49717300  1.0

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