CaVO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1043797 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

CaVO2

MP-ID

mp-1043797

Elements

Sites

Density

3.5424

g/cm³

Volume

230.66

Å³

Cell a

8.6317

Cell b

8.6317

Cell c

11.7098

α Angle

48.55

β Angle

48.55

γ Angle

20.95

Space Group

C2/m

Point Group

2/m

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
10.22	8.6589	17.7	(0,0,1)
10.45	8.4672	15.1	(1,1,1)
15.14	5.8534	1.8	(1,1,2)
20.51	4.3295	27.0	(0,0,2)
20.98	4.2336	28.2	(2,2,2)
22.73	3.9125	1.4	(2,2,1)
23.72	3.7503	3.6	(1,1,3)
28.44	3.1382	10.5	(2,2,0)
29.33	3.0447	1.6	(1,0,0)
30.54	2.9267	44.5	(2,2,4)
32.06	2.7920	81.9	(1,1,-2)
32.68	2.7403	43.0	(3,3,2)
32.73	2.7359	86.1	(1,0,-1)
33.09	2.7072	3.3	(1,0,2)
33.49	2.6756	1.5	(1,1,4)
34.09	2.6300	3.1	(3,3,4)
35.76	2.5107	6.3	(2,1,0)
36.43	2.4661	1.8	(2,2,-1)
36.75	2.4456	18.2	(2,1,3)
36.78	2.4435	3.1	(3,3,1)
38.84	2.3187	1.2	(1,0,-2)
39.74	2.2680	100.0	(3,2,3)
41.54	2.1740	1.2	(3,2,1)
42.74	2.1158	2.2	(2,1,4)

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Energy Properties

Formation Energy/atom

-2.36223

eV/atom

Energy/atom

-7.60859

eV/atom

Energy above Hull

0.3739

eV/atom

Uncorrected Energy

-6.8401

eV/atom

Volume/atom

14.42

Å³

c/a Ratio

1.3566

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.4936

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.045490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.1912

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.785%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0856

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

6.182

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (3)

aaachkds aaadujnj aaadxawo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043797

Reference Citation

The crystal structure and related material properties of CaVO2 were obtained from the Materials Project database (MP-ID: mp-1043797, 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_CaVO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63170675
_cell_length_b   8.63170675
_cell_length_c   11.70979763
_cell_angle_alpha   48.54867765
_cell_angle_beta   48.54867765
_cell_angle_gamma   20.94909221
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaVO2
_chemical_formula_sum   'Ca4 V4 O8'
_cell_volume   230.66370777
_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
  Ca  Ca0  1  0.69398200  0.69398200  0.20569900  1.0
  Ca  Ca1  1  0.30601800  0.30601800  0.79430100  1.0
  Ca  Ca2  1  0.93148500  0.93148500  0.41867400  1.0
  Ca  Ca3  1  0.06851500  0.06851500  0.58132600  1.0
  V  V4  1  0.43076100  0.43076100  0.91496100  1.0
  V  V5  1  0.82587400  0.82587400  0.28070300  1.0
  V  V6  1  0.17412600  0.17412600  0.71929700  1.0
  V  V7  1  0.56923900  0.56923900  0.08503900  1.0
  O  O8  1  0.11693400  0.11693400  0.94110500  1.0
  O  O9  1  0.58490100  0.58490100  0.71354800  1.0
  O  O10  1  0.41509900  0.41509900  0.28645200  1.0
  O  O11  1  0.88306600  0.88306600  0.05889500  1.0
  O  O12  1  0.88987700  0.88987700  0.83336500  1.0
  O  O13  1  0.21867800  0.21867800  0.33023500  1.0
  O  O14  1  0.11012300  0.11012300  0.16663500  1.0
  O  O15  1  0.78132200  0.78132200  0.66976500  1.0

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