Be8VMo3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203389 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Be8VMo3

MP-ID

mp-3203389

Elements

Sites

Density

5.5676

g/cm³

Volume

122.54

Å³

Cell a

4.4222

Cell b

4.4222

Cell c

7.2356

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

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
12.23	7.2356	10.0	(0,0,0,1)
23.23	3.8297	87.5	(1,0,-1,0)
24.61	3.6178	47.8	(0,0,0,2)
26.33	3.3848	64.6	(1,0,-1,1)
34.09	2.6299	38.9	(1,0,-1,2)
40.81	2.2111	91.5	(2,-1,-1,0)
42.76	2.1146	1.0	(2,-1,-1,1)
42.76	2.1146	2.1	(1,1,-2,1)
44.39	2.0409	100.0	(1,0,-1,3)
47.48	1.9149	16.3	(2,0,-2,0)
48.24	1.8866	66.4	(2,-1,-1,2)
49.22	1.8511	20.3	(2,0,-2,1)
54.20	1.6924	6.9	(2,0,-2,2)
56.24	1.6356	1.6	(1,0,-1,4)
56.46	1.6298	1.3	(2,-1,-1,3)
61.87	1.4997	26.3	(2,0,-2,3)
64.36	1.4475	6.4	(3,-1,-2,0)
64.36	1.4475	3.2	(1,2,-3,0)
65.80	1.4194	6.4	(3,-1,-2,1)
65.80	1.4194	3.2	(1,2,-3,1)
69.43	1.3537	21.1	(1,0,-1,5)
70.01	1.3439	3.2	(3,-1,-2,2)
70.01	1.3439	6.3	(2,1,-3,2)
74.30	1.2766	14.8	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

-0.32265

eV/atom

Energy/atom

-10.90676

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.9068

eV/atom

Volume/atom

10.21

Å³

c/a Ratio

1.6362

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

0.8240

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8504

J/mol·K

Ω Parameter

1.0579

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.120%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2531

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.601

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7500

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.640

Family

Be-rich Multi-Component

Matrix Element

Be · 0.667

Related Tasks

Related computation task IDs (1)

aaahagth

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203389

Reference Citation

The crystal structure and related material properties of Be8VMo3 were obtained from the Materials Project database (MP-ID: mp-3203389, 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_Be8VMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42218915
_cell_length_b   4.42218887
_cell_length_c   7.23555387
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000214
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be8VMo3
_chemical_formula_sum   'Be8 V1 Mo3'
_cell_volume   122.53975455
_cell_formula_units_Z   1
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  0.49879685  1.0
  Be  Be1  1  0.00000000  0.00000000  0.00275627  1.0
  Be  Be2  1  0.82992392  0.17007608  0.25264078  1.0
  Be  Be3  1  0.82992392  0.65984585  0.25264078  1.0
  Be  Be4  1  0.34015415  0.17007608  0.25264078  1.0
  Be  Be5  1  0.16990049  0.83009951  0.74733182  1.0
  Be  Be6  1  0.16990049  0.33980197  0.74733182  1.0
  Be  Be7  1  0.66019803  0.83009951  0.74733182  1.0
  V  V8  1  0.33333300  0.66666700  0.43517408  1.0
  Mo  Mo9  1  0.66666700  0.33333300  0.56241274  1.0
  Mo  Mo10  1  0.66666700  0.33333300  0.93752714  1.0
  Mo  Mo11  1  0.33333300  0.66666700  0.06341412  1.0

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