BeNb4B3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202461 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

BeNb4B3

MP-ID

mp-3202461

Elements

Sites

Density

7.1871

g/cm³

Volume

95.44

Å³

Cell a

4.7438

Cell b

4.7438

Cell c

6.4738

α Angle

90.00

β Angle

90.00

γ Angle

139.07

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
19.98	4.4444	8.8	(1,-1,0)
28.73	3.1077	52.0	(1,0,0)
34.27	2.6165	96.1	(1,-1,2)
40.23	2.2418	100.0	(1,0,2)
40.60	2.2222	26.3	(2,-2,0)
40.84	2.2097	32.6	(1,-2,0)
40.84	2.2097	32.6	(2,-1,0)
49.77	1.8320	13.3	(2,-2,2)
49.97	1.8250	14.8	(2,-1,2)
55.40	1.6585	16.2	(1,1,0)
56.89	1.6185	14.7	(0,0,4)
59.49	1.5539	1.1	(2,0,0)
62.72	1.4815	4.4	(3,-3,0)
64.97	1.4355	10.1	(1,0,4)
66.27	1.4104	28.0	(3,-2,2)
66.78	1.4008	26.7	(2,0,2)
69.82	1.3471	7.7	(3,-3,2)
70.90	1.3291	9.7	(3,-1,0)
72.21	1.3083	9.1	(2,-2,4)
72.37	1.3057	22.5	(2,-1,4)
77.66	1.2295	6.8	(3,-1,2)
81.09	1.1859	10.0	(4,-3,0)
83.45	1.1583	9.6	(1,1,4)
88.49	1.1049	3.4	(4,-2,0)

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Energy Properties

Formation Energy/atom

-0.69554

eV/atom

Energy/atom

-16.35970

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.3597

eV/atom

Volume/atom

11.93

Å³

c/a Ratio

1.3647

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Nb · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.375

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

0.3812

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.642%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2161

smaller = more stable mixing

VEC

3.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-52.080

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.695

Family

Interstitial Alloy

Matrix Element

Nb · 0.500

Related Tasks

Related computation task IDs (1)

aaahafjp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202461

Reference Citation

The crystal structure and related material properties of BeNb4B3 were obtained from the Materials Project database (MP-ID: mp-3202461, 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_BeNb4B3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74375588
_cell_length_b   4.74375598
_cell_length_c   6.47380197
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   139.07177281
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNb4B3
_chemical_formula_sum   'Be1 Nb4 B3'
_cell_volume   95.43778992
_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  0.56285301  0.43714699  0.50000000  1.0
  Nb  Nb1  1  0.85285469  0.14714531  0.00000000  1.0
  Nb  Nb2  1  0.85532003  0.14467997  0.50000000  1.0
  Nb  Nb3  1  0.14679218  0.85320782  0.24395601  1.0
  Nb  Nb4  1  0.14679218  0.85320782  0.75604399  1.0
  B  B5  1  0.55601043  0.44398957  0.00000000  1.0
  B  B6  1  0.43968824  0.56031176  0.24392651  1.0
  B  B7  1  0.43968824  0.56031176  0.75607349  1.0

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