BeVFe2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-867304 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

BeVFe2

MP-ID

mp-867304

Elements

Sites

Density

6.9715

g/cm³

Volume

40.88

Å³

Cell a

3.8662

Cell b

3.8669

Cell c

3.8673

α Angle

59.98

β Angle

60.01

γ Angle

60.01

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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
28.27	3.1573	27.8	(1,0,0)
28.27	3.1573	27.8	(0,1,0)
28.27	3.1573	27.9	(0,0,1)
28.27	3.1572	27.8	(1,1,1)
32.74	2.7352	36.9	(0,1,1)
32.76	2.7341	36.9	(1,0,1)
32.76	2.7336	36.8	(1,1,0)
46.99	1.9337	100.0	(1,-1,0)
46.99	1.9336	100.0	(1,1,2)
47.00	1.9335	100.0	(1,0,-1)
47.00	1.9335	100.0	(1,2,1)
47.01	1.9331	99.9	(0,1,-1)
47.01	1.9331	99.9	(2,1,1)
55.74	1.6493	3.6	(1,-1,-1)
55.74	1.6492	3.6	(0,2,1)
55.74	1.6492	3.6	(0,1,2)
55.74	1.6492	3.6	(1,2,2)
55.75	1.6488	3.6	(1,-1,1)
55.75	1.6488	3.6	(2,0,1)
55.76	1.6487	3.6	(1,0,2)
55.76	1.6487	3.6	(2,1,2)
55.76	1.6485	3.6	(2,1,0)
55.76	1.6485	3.6	(1,1,-1)
55.76	1.6485	3.6	(1,2,0)

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Energy Properties

Formation Energy/atom

-0.23227

eV/atom

Energy/atom

-7.67312

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.8462

eV/atom

Volume/atom

10.22

Å³

c/a Ratio

1.0003

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9741

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.023820

μB/Å³

Elastic Properties

K_VRH

212.177

GPa

G_VRH

107.484

GPa

Young's Modulus E

275.869

GPa

Poisson Ratio ν

0.283

Pugh Ratio K/G

1.974

Vickers Hardness Est.

10.925

GPa

Ductility

Brittle

Anisotropy

0.183

Lame λ

140.521

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.500

Element Family

3d-TM

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

1.6309

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.363%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1169

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.759

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.674

Family

Fe-rich Alloy

Matrix Element

Fe · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1830

Homogeneous Poisson ν

0.2830

Debye Temperature

600.3

Sound Velocity

4,376.7

m/s

Homogeneity

0.2830

Related Tasks

Related computation task IDs (5)

aaaciawf aaadwjid aaaelvgu aaaetrse aaafcknr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867304

Reference Citation

The crystal structure and related material properties of BeVFe2 were obtained from the Materials Project database (MP-ID: mp-867304, 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_BeVFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86617306
_cell_length_b   3.86692187
_cell_length_c   3.86725693
_cell_angle_alpha   59.98492007
_cell_angle_beta   60.00530444
_cell_angle_gamma   60.01481691
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeVFe2
_chemical_formula_sum   'Be1 V1 Fe2'
_cell_volume   40.88379490
_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  0.25000006  0.25000041  0.25000074  1.0
  V  V1  1  0.74999823  0.74999976  0.75000188  1.0
  Fe  Fe2  1  -0.00000398  0.99997979  0.99996067  1.0
  Fe  Fe3  1  0.50000569  0.50001904  0.50003671  1.0

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