MgBe2B

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631564 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

MgBe2B

MP-ID

mp-631564

Elements

Sites

Density

2.1736

g/cm³

Volume

40.60

Å³

Cell a

3.8578

Cell b

3.8578

Cell c

3.8578

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

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 9)

2θ	d (Å)	I	hkl
28.33	3.1499	53.7	(1,1,1)
32.83	2.7279	22.0	(1,1,0)
47.12	1.9289	100.0	(2,1,1)
55.89	1.6450	23.6	(2,2,1)
58.61	1.5749	6.1	(2,2,2)
68.84	1.3639	15.3	(2,2,0)
76.04	1.2516	8.4	(3,2,2)
78.39	1.2199	7.1	(3,2,1)
87.62	1.1136	32.0	(3,3,2)

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Energy Properties

Formation Energy/atom

0.69410

eV/atom

Energy/atom

-3.25308

eV/atom

Energy above Hull

0.7392

eV/atom

Uncorrected Energy

-3.2531

eV/atom

Volume/atom

10.15

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

K_VRH

99.010

GPa

G_VRH

-516.136

GPa

Young's Modulus E

GPa

Poisson Ratio ν

-3.033

Pugh Ratio K/G

-0.192

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-223.698

Lame λ

443.101

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Be · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.250

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

0.6753

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.593%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2634

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.456

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

Interstitial Alloy

Matrix Element

Be · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-223.6980

Homogeneous Poisson ν

-3.0330

Homogeneity

-3.0330

Related Tasks

Related computation task IDs (2)

aaabxngy aaadcxqj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631564

Reference Citation

The crystal structure and related material properties of MgBe2B were obtained from the Materials Project database (MP-ID: mp-631564, 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_MgBe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85777661
_cell_length_b   3.85777661
_cell_length_c   3.85777661
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBe2B
_chemical_formula_sum   'Mg1 Be2 B1'
_cell_volume   40.59721376
_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
  Mg  Mg0  1  0.75000000  0.75000000  0.75000000  1.0
  Be  Be1  1  0.00000000  0.00000000  0.00000000  1.0
  Be  Be2  1  0.25000000  0.25000000  0.25000000  1.0
  B  B3  1  0.50000000  0.50000000  0.50000000  1.0

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