B2CN

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1008525 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

B2CN

MP-ID

mp-1008525

Elements

Sites

Density

3.1115

g/cm³

Volume

25.42

Å³

Cell a

4.6406

Cell b

4.6406

Cell c

4.6406

α Angle

32.34

β Angle

32.34

γ Angle

32.34

Space Group

R3m

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

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 17)

2θ	d (Å)	I	hkl
20.21	4.3941	8.0	(1,1,1)
40.89	2.2069	1.5	(1,0,0)
41.08	2.1970	41.9	(2,2,2)
42.66	2.1196	50.0	(1,1,0)
42.66	2.1196	100.0	(1,0,1)
49.21	1.8517	2.3	(1,1,2)
49.21	1.8517	4.6	(2,1,1)
71.03	1.3270	12.5	(3,3,2)
71.03	1.3270	25.1	(3,2,3)
73.24	1.2924	23.9	(1,0,-1)
73.24	1.2924	12.0	(1,-1,0)
85.48	1.1359	5.3	(3,3,4)
85.48	1.1359	10.7	(4,3,3)
87.59	1.1140	11.6	(3,2,1)
87.59	1.1140	5.8	(3,1,2)
88.64	1.1034	4.0	(0,0,2)
88.64	1.1034	8.1	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.40417

eV/atom

Energy/atom

-8.84634

eV/atom

Energy above Hull

0.3431

eV/atom

Uncorrected Energy

-8.0597

eV/atom

Volume/atom

6.36

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0036

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000140

μB/Å³

Elastic Properties

K_VRH

321.128

GPa

G_VRH

208.410

GPa

Young's Modulus E

514.029

GPa

Poisson Ratio ν

0.233

Pugh Ratio K/G

1.541

Vickers Hardness Est.

24.411

GPa

Ductility

Ductile

Anisotropy

2.056

Lame λ

182.188

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

1.000

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

0.4782

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.477%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4154

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.792

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

B · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.0560

Homogeneous Poisson ν

0.2330

Debye Temperature

1,457.1

Sound Velocity

9,068.4

m/s

Homogeneity

0.2330

Related Tasks

Related computation task IDs (5)

aaaciryx aaaddmqh aaadtpgp aaaetrxq aaafxbgr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008525

Reference Citation

The crystal structure and related material properties of B2CN were obtained from the Materials Project database (MP-ID: mp-1008525, 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_B2CN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64056592
_cell_length_b   4.64056592
_cell_length_c   4.64056613
_cell_angle_alpha   32.34111482
_cell_angle_beta   32.34111482
_cell_angle_gamma   32.34110234
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2CN
_chemical_formula_sum   'B2 C1 N1'
_cell_volume   25.42389845
_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
  B  B0  1  0.22335800  0.22335800  0.22335800  1.0
  B  B1  1  0.73234900  0.73234900  0.73234900  1.0
  C  C2  1  0.34491500  0.34491500  0.34491500  1.0
  N  N3  1  0.84787700  0.84787700  0.84787700  1.0

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