VB3Mo4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203511 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

VB3Mo4

MP-ID

mp-3203511

Elements

Sites

Density

8.5231

g/cm³

Volume

182.02

Å³

Cell a

5.8116

Cell b

5.8116

Cell c

6.7773

α Angle

115.39

β Angle

115.39

γ Angle

90.00

Space Group

I4/mcm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
16.45	5.3893	1.3	(0,0,1)
21.63	4.1094	3.5	(1,1,-1)
27.29	3.2678	3.3	(1,1,0)
27.29	3.2678	3.3	(1,-1,-1)
30.77	2.9058	19.3	(2,0,-1)
33.25	2.6946	27.0	(0,0,2)
35.08	2.5577	9.9	(2,0,0)
35.53	2.5266	16.9	(2,1,-1)
35.53	2.5266	50.6	(2,-1,0)
40.01	2.2534	3.6	(1,1,1)
40.01	2.2534	10.8	(1,-1,2)
42.95	2.1058	100.0	(2,1,0)
44.07	2.0547	8.9	(2,2,-2)
45.93	1.9758	33.4	(2,0,1)
49.60	1.8378	27.6	(3,1,-2)
50.83	1.7964	9.3	(0,0,3)
55.37	1.6592	1.2	(2,1,1)
55.37	1.6592	2.0	(1,-2,-2)
61.03	1.5183	2.1	(1,3,0)
61.03	1.5183	2.7	(3,-1,-3)
64.09	1.4529	1.6	(4,0,-2)
66.95	1.3976	13.1	(4,1,-2)
68.50	1.3698	9.5	(3,3,-3)
69.50	1.3524	1.4	(2,-2,3)

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Energy Properties

Formation Energy/atom

-0.52811

eV/atom

Energy/atom

-18.08017

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.0802

eV/atom

Volume/atom

11.38

Å³

c/a Ratio

1.1662

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mo · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.375

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

0.4683

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.410%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1677

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.740

Family

Interstitial Alloy

Matrix Element

Mo · 0.500

Related Tasks

Related computation task IDs (1)

aaahagxz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203511

Reference Citation

The crystal structure and related material properties of VB3Mo4 were obtained from the Materials Project database (MP-ID: mp-3203511, 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_VB3Mo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81161079
_cell_length_b   5.81161058
_cell_length_c   6.77727755
_cell_angle_alpha   115.38869938
_cell_angle_beta   115.38869794
_cell_angle_gamma   89.99999620
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VB3Mo4
_chemical_formula_sum   'V2 B6 Mo8'
_cell_volume   182.02117138
_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
  V  V0  1  0.50000000  0.50000000  0.00000000  1.0
  V  V1  1  0.00000000  0.00000000  0.00000000  1.0
  B  B2  1  0.25000000  0.25000000  0.50000000  1.0
  B  B3  1  0.75000000  0.75000000  0.50000000  1.0
  B  B4  1  0.61940384  0.11940384  1.00000000  1.0
  B  B5  1  0.38059616  0.88059616  0.00000000  1.0
  B  B6  1  0.88059616  0.61940384  0.00000000  1.0
  B  B7  1  0.11940384  0.38059616  1.00000000  1.0
  Mo  Mo8  1  0.02680085  0.52680085  0.71390912  1.0
  Mo  Mo9  1  0.68710828  0.18710828  0.71390912  1.0
  Mo  Mo10  1  0.18710828  0.02680085  0.71390912  1.0
  Mo  Mo11  1  0.52680085  0.68710828  0.71390912  1.0
  Mo  Mo12  1  0.97319915  0.47319915  0.28609088  1.0
  Mo  Mo13  1  0.31289172  0.81289172  0.28609088  1.0
  Mo  Mo14  1  0.81289172  0.97319915  0.28609088  1.0
  Mo  Mo15  1  0.47319915  0.31289172  0.28609088  1.0

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