Ta2BN3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-972309 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Ta2BN3

MP-ID

mp-972309

Elements

Sites

Density

9.5441

g/cm³

Volume

72.16

Å³

Cell a

5.4395

Cell b

5.4395

Cell c

2.8159

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
18.84	4.7108	72.2	(1,0,-1,0)
18.84	4.7108	36.1	(1,-1,0,0)
31.78	2.8159	27.8	(0,0,0,1)
32.93	2.7198	100.0	(2,-1,-1,0)
37.20	2.4170	35.0	(1,0,-1,1)
38.21	2.3554	9.4	(2,0,-2,0)
46.42	1.9563	82.6	(2,-1,-1,1)
50.52	1.8067	23.7	(2,0,-2,1)
51.31	1.7805	5.3	(2,1,-3,0)
51.31	1.7805	10.5	(3,-1,-2,0)
58.81	1.5703	19.6	(3,0,-3,0)
61.63	1.5049	16.7	(3,-1,-2,1)
66.40	1.4080	5.6	(0,0,0,2)
68.41	1.3714	17.3	(3,0,-3,1)
68.41	1.3714	8.7	(3,-3,0,1)
69.07	1.3599	14.9	(4,-2,-2,0)
69.71	1.3490	6.2	(1,0,-1,2)
72.32	1.3065	1.9	(3,1,-4,0)
72.32	1.3065	3.7	(4,-1,-3,0)
76.13	1.2504	18.6	(2,-1,-1,2)
78.03	1.2246	14.5	(4,-2,-2,1)
79.27	1.2085	1.9	(2,0,-2,2)
81.15	1.1852	2.6	(3,1,-4,1)
81.15	1.1852	5.2	(4,-1,-3,1)

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Energy Properties

Formation Energy/atom

-0.24544

eV/atom

Energy/atom

-22.23148

eV/atom

Energy above Hull

1.1314

eV/atom

Uncorrected Energy

-9.3111

eV/atom

Volume/atom

12.03

Å³

c/a Ratio

0.5177

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

K_VRH

236.240

GPa

G_VRH

88.105

GPa

Young's Modulus E

235.090

GPa

Poisson Ratio ν

0.334

Pugh Ratio K/G

2.681

Vickers Hardness Est.

5.663

GPa

Ductility

Brittle

Anisotropy

1.618

Lame λ

177.503

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.1228

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.772%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7034

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-104.040

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.318

Family

Interstitial Alloy

Matrix Element

N · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.6180

Homogeneous Poisson ν

0.3340

Debye Temperature

442.8

Sound Velocity

3,408.8

m/s

Homogeneity

0.3340

Related Tasks

Related computation task IDs (5)

aaadcyjn aaadnykr aaadvytj aaaetglp aaafsoae

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972309

Reference Citation

The crystal structure and related material properties of Ta2BN3 were obtained from the Materials Project database (MP-ID: mp-972309, 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_Ta2BN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43953569
_cell_length_b   5.43953569
_cell_length_c   2.81593500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999620
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2BN3
_chemical_formula_sum   'Ta2 B1 N3'
_cell_volume   72.15674517
_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
  Ta  Ta0  1  0.33333300  0.66666700  0.50000000  1.0
  Ta  Ta1  1  0.66666700  0.33333300  0.50000000  1.0
  B  B2  1  0.00000000  0.00000000  0.00000000  1.0
  N  N3  1  0.50000000  0.00000000  0.00000000  1.0
  N  N4  1  0.00000000  0.50000000  0.00000000  1.0
  N  N5  1  0.50000000  0.50000000  0.00000000  1.0

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