B2CN

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1008527 · Space group: P-4m2 (#115)

Materials Project API

Basic Information

Formula

B2CN

MP-ID

mp-1008527

Elements

Sites

Density

3.1256

g/cm³

Volume

25.31

Å³

Cell a

2.5255

Cell b

2.5255

Cell c

3.9683

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4m2

Point Group

-42m

Crystal System

Tetragonal

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 8)

2θ	d (Å)	I	hkl
22.40	3.9683	5.3	(0,0,1)
35.55	2.5255	1.0	(1,0,0)
42.43	2.1306	100.0	(1,0,1)
45.73	1.9841	1.6	(0,0,2)
51.15	1.7858	1.7	(1,1,0)
71.01	1.3273	27.1	(1,1,2)
75.25	1.2627	11.6	(2,0,0)
82.28	1.1718	8.8	(1,0,3)

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Energy Properties

Formation Energy/atom

-0.42388

eV/atom

Energy/atom

-8.86606

eV/atom

Energy above Hull

0.3234

eV/atom

Uncorrected Energy

-8.0794

eV/atom

Volume/atom

6.33

Å³

c/a Ratio

1.5713

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0024

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

μB/Å³

Elastic Properties

K_VRH

326.549

GPa

G_VRH

315.747

GPa

Young's Modulus E

716.355

GPa

Poisson Ratio ν

0.134

Pugh Ratio K/G

1.034

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-2.932

Lame λ

116.051

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

1.000

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

Related Tasks

Related computation task IDs (5)

aaacipwl aaadaqqa aaadwmzj aaaeryiq aaafsjfc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008527

Reference Citation

The crystal structure and related material properties of B2CN were obtained from the Materials Project database (MP-ID: mp-1008527, 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   2.52546100
_cell_length_b   2.52546100
_cell_length_c   3.96827100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2CN
_chemical_formula_sum   'B2 C1 N1'
_cell_volume   25.30944697
_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  0.00000000  0.50000000  0.73047400  1.0
  B  B1  1  0.50000000  0.00000000  0.26952600  1.0
  C  C2  1  0.50000000  0.50000000  0.00000000  1.0
  N  N3  1  0.00000000  0.00000000  0.50000000  1.0

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