MnBe4Nb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202523 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

MnBe4Nb

MP-ID

mp-3202523

Elements

Sites

Density

5.0512

g/cm³

Volume

60.45

Å³

Cell a

4.4053

Cell b

4.4053

Cell c

4.4053

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

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
24.75	3.5969	100.0	(1,1,1)
28.66	3.1150	8.4	(1,1,0)
40.97	2.2027	30.5	(2,1,1)
40.97	2.2027	61.0	(1,0,-1)
48.46	1.8784	41.8	(2,2,1)
48.46	1.8784	29.9	(1,1,-1)
50.76	1.7985	1.6	(2,0,0)
59.34	1.5575	3.5	(2,2,0)
59.34	1.5575	6.9	(2,0,2)
65.28	1.4293	3.1	(2,3,2)
65.28	1.4293	7.8	(3,2,2)
65.28	1.4293	4.7	(2,2,3)
65.28	1.4293	3.1	(1,1,3)
67.20	1.3931	1.8	(2,1,-1)
74.63	1.2717	4.7	(3,3,2)
74.63	1.2717	14.2	(3,1,0)
74.63	1.2717	4.7	(2,-1,-1)
74.63	1.2717	4.7	(1,0,3)
80.03	1.1990	1.3	(3,3,1)
80.03	1.1990	5.2	(3,3,3)
80.03	1.1990	9.1	(3,0,2)
80.03	1.1990	3.9	(1,-2,-2)
80.03	1.1990	1.3	(0,0,3)
88.85	1.1013	2.1	(2,4,2)

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Energy Properties

Formation Energy/atom

-0.24390

eV/atom

Energy/atom

-9.70545

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.7055

eV/atom

Volume/atom

10.08

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0316

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000520

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

0.9212

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.640%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0146

smaller = more stable mixing

VEC

3.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.714

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)

aaahaflz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202523

Reference Citation

The crystal structure and related material properties of MnBe4Nb were obtained from the Materials Project database (MP-ID: mp-3202523, 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_MnBe4Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.40532893
_cell_length_b   4.40532918
_cell_length_c   4.40532803
_cell_angle_alpha   59.99999339
_cell_angle_beta   59.99999153
_cell_angle_gamma   59.99999182
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBe4Nb
_chemical_formula_sum   'Mn1 Be4 Nb1'
_cell_volume   60.45328233
_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
  Mn  Mn0  1  0.50000000  0.50000000  0.50000000  1.0
  Be  Be1  1  0.12635588  0.12635588  0.12635588  1.0
  Be  Be2  1  0.62093235  0.12635588  0.12635588  1.0
  Be  Be3  1  0.12635588  0.62093235  0.12635588  1.0
  Be  Be4  1  0.12635588  0.12635588  0.62093235  1.0
  Nb  Nb5  1  0.75000000  0.75000000  0.75000000  1.0

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