BeNb3N

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201845 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

BeNb3N

MP-ID

mp-3201845

Elements

Sites

Density

7.3747

g/cm³

Volume

135.88

Å³

Cell a

5.4629

Cell b

5.4629

Cell c

8.0641

α Angle

90.00

β Angle

90.00

γ Angle

145.62

Space Group

Cmcm

Point Group

mmm

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
16.99	5.2189	11.4	(1,-1,0)
22.05	4.0321	9.6	(0,0,2)
27.96	3.1907	18.1	(1,-1,2)
28.95	3.0845	1.6	(1,0,0)
31.04	2.8810	21.4	(1,0,1)
31.04	2.8810	21.4	(0,1,1)
34.37	2.6094	30.6	(2,-2,0)
36.18	2.4827	26.6	(2,-2,1)
36.68	2.4499	100.0	(1,0,2)
37.64	2.3897	100.0	(1,-1,3)
38.02	2.3667	37.8	(2,-1,0)
38.02	2.3667	37.8	(1,-2,0)
39.69	2.2709	25.6	(2,-1,1)
39.69	2.2709	25.6	(1,-2,1)
41.21	2.1907	19.0	(2,-2,2)
44.38	2.0411	10.4	(2,-1,2)
44.38	2.0411	10.4	(1,-2,2)
44.72	2.0265	21.1	(1,0,3)
44.96	2.0160	8.2	(0,0,4)
48.40	1.8806	4.0	(1,-1,4)
48.63	1.8723	1.1	(2,-2,3)
53.92	1.7005	9.4	(3,-3,1)
54.37	1.6876	4.8	(1,0,4)
54.37	1.6876	4.8	(0,1,4)

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Energy Properties

Formation Energy/atom

-0.71093

eV/atom

Energy/atom

-18.24472

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.2447

eV/atom

Volume/atom

13.59

Å³

c/a Ratio

1.4762

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 · 0.600

Element Family

4d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.1933

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.605%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5791

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-80.723

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.739

Family

Interstitial Alloy

Matrix Element

Nb · 0.600

Related Tasks

Related computation task IDs (1)

aaahaelx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201845

Reference Citation

The crystal structure and related material properties of BeNb3N were obtained from the Materials Project database (MP-ID: mp-3201845, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_BeNb3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46286270
_cell_length_b   5.46286176
_cell_length_c   8.06410969
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   145.62305438
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNb3N
_chemical_formula_sum   'Be2 Nb6 N2'
_cell_volume   135.88286076
_cell_formula_units_Z   2
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  0.26016266  0.73983734  0.25000000  1.0
  Be  Be1  1  0.73983734  0.26016266  0.75000000  1.0
  Nb  Nb2  1  0.93539329  0.06460671  0.25000000  1.0
  Nb  Nb3  1  0.06460671  0.93539329  0.75000000  1.0
  Nb  Nb4  1  0.63846137  0.36153863  0.44005474  1.0
  Nb  Nb5  1  0.36153863  0.63846137  0.55994526  1.0
  Nb  Nb6  1  0.63846137  0.36153863  0.05994526  1.0
  Nb  Nb7  1  0.36153863  0.63846137  0.94005474  1.0
  N  N8  1  0.00000000  0.00000000  0.50000000  1.0
  N  N9  1  0.00000000  0.00000000  0.00000000  1.0

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