Be4VMo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203623 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Be4VMo

MP-ID

mp-3203623

Elements

Sites

Density

5.0578

g/cm³

Volume

120.12

Å³

Cell a

4.4058

Cell b

4.4058

Cell c

7.1453

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
23.31	3.8156	78.6	(1,0,-1,0)
24.92	3.5726	47.8	(0,0,0,2)
26.48	3.3658	92.9	(1,0,-1,1)
34.39	2.6079	34.5	(1,0,-1,2)
40.97	2.2029	30.0	(2,-1,-1,0)
40.97	2.2029	60.0	(1,1,-2,0)
44.86	2.0204	100.0	(1,0,-1,3)
47.67	1.9078	10.2	(2,0,-2,0)
47.67	1.9078	5.1	(0,2,-2,0)
48.55	1.8751	46.0	(2,-1,-1,2)
48.55	1.8751	23.0	(1,-2,1,2)
49.45	1.8432	18.0	(2,0,-2,1)
49.45	1.8432	9.0	(0,2,-2,1)
51.13	1.7863	1.9	(0,0,0,4)
54.53	1.6829	3.7	(2,0,-2,2)
54.53	1.6829	1.8	(0,2,-2,2)
56.92	1.6178	2.3	(1,0,-1,4)
62.36	1.4890	8.3	(2,0,-2,3)
62.36	1.4890	16.6	(2,-2,0,3)
64.63	1.4422	4.0	(3,-1,-2,0)
64.63	1.4422	4.0	(2,-3,1,0)
66.10	1.4136	7.1	(3,-1,-2,1)
66.10	1.4136	7.1	(2,-3,1,1)
67.51	1.3875	3.2	(2,-1,-1,4)

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Energy Properties

Formation Energy/atom

-0.30435

eV/atom

Energy/atom

-9.88992

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.8899

eV/atom

Volume/atom

10.01

Å³

c/a Ratio

1.6218

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Be · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

1.1096

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.686%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2165

smaller = more stable mixing

VEC

3.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.263

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.626

Family

Be-rich Multi-Component

Matrix Element

Be · 0.667

Related Tasks

Related computation task IDs (1)

aaahahch

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203623

Reference Citation

The crystal structure and related material properties of Be4VMo were obtained from the Materials Project database (MP-ID: mp-3203623, 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_Be4VMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.40583721
_cell_length_b   4.40583635
_cell_length_c   7.14528597
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999904
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be4VMo
_chemical_formula_sum   'Be8 V2 Mo2'
_cell_volume   120.11771420
_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
  Be  Be0  1  0.00000000  0.00000000  0.00070942  1.0
  Be  Be1  1  0.00000000  0.00000000  0.50070942  1.0
  Be  Be2  1  0.82902780  0.65805560  0.24999837  1.0
  Be  Be3  1  0.17097220  0.82902780  0.74999837  1.0
  Be  Be4  1  0.65805560  0.82902780  0.74999837  1.0
  Be  Be5  1  0.34194440  0.17097220  0.24999837  1.0
  Be  Be6  1  0.82902780  0.17097220  0.24999837  1.0
  Be  Be7  1  0.17097220  0.34194440  0.74999837  1.0
  V  V8  1  0.66666700  0.33333300  0.93494697  1.0
  V  V9  1  0.33333300  0.66666700  0.43494697  1.0
  Mo  Mo10  1  0.33333300  0.66666700  0.06434850  1.0
  Mo  Mo11  1  0.66666700  0.33333300  0.56434850  1.0

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