Ta2N3O

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1019262 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Ta2N3O

MP-ID

mp-1019262

Elements

Sites

Density

9.7422

g/cm³

Volume

71.57

Å³

Cell a

5.4361

Cell b

5.4361

Cell c

2.7967

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 22)

2θ	d (Å)	I	hkl
18.85	4.7078	94.0	(1,0,-1,0)
32.00	2.7967	24.6	(0,0,0,1)
32.95	2.7180	100.0	(2,-1,-1,0)
37.40	2.4045	36.3	(1,0,-1,1)
38.24	2.3539	7.8	(2,0,-2,0)
46.60	1.9492	74.5	(2,-1,-1,1)
50.69	1.8009	24.0	(2,0,-2,1)
51.35	1.7794	13.8	(3,-1,-2,0)
58.85	1.5693	19.3	(3,0,-3,0)
61.80	1.5013	17.0	(3,-1,-2,1)
66.91	1.3984	5.4	(0,0,0,2)
68.57	1.3685	23.8	(3,0,-3,1)
69.12	1.3590	14.6	(4,-2,-2,0)
70.21	1.3405	5.5	(1,0,-1,2)
72.37	1.3057	5.0	(4,-1,-3,0)
76.63	1.2435	17.9	(2,-1,-1,2)
78.20	1.2224	13.4	(4,-2,-2,1)
79.77	1.2022	2.5	(2,0,-2,2)
81.32	1.1831	7.8	(4,-1,-3,1)
81.84	1.1770	1.2	(4,0,-4,0)
89.04	1.0995	2.1	(2,1,-3,2)
89.04	1.0995	4.1	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

-0.54340

eV/atom

Energy/atom

-9.49285

eV/atom

Energy above Hull

1.1385

eV/atom

Uncorrected Energy

-9.3784

eV/atom

Volume/atom

11.93

Å³

c/a Ratio

0.5145

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5737

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021990

μB/Å³

Elastic Properties

K_VRH

240.219

GPa

G_VRH

77.090

GPa

Young's Modulus E

208.921

GPa

Poisson Ratio ν

0.355

Pugh Ratio K/G

3.116

Vickers Hardness Est.

3.720

GPa

Ductility

Brittle

Anisotropy

3.221

Lame λ

188.826

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

0.500

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

0.1104

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.055%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7859

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-86.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.291

Family

Interstitial Alloy

Matrix Element

N · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.2210

Homogeneous Poisson ν

0.3550

Debye Temperature

417.6

Sound Velocity

3,164.9

m/s

Homogeneity

0.3550

Related Tasks

Related computation task IDs (5)

aaaddovm aaadmepv aaadwfvt aaaesljx aaafbrfq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019262

Reference Citation

The crystal structure and related material properties of Ta2N3O were obtained from the Materials Project database (MP-ID: mp-1019262, 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_Ta2N3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43608191
_cell_length_b   5.43608191
_cell_length_c   2.79673100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999885
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2N3O
_chemical_formula_sum   'Ta2 N3 O1'
_cell_volume   71.57367490
_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  0.66666700  0.33333300  0.50000000  1.0
  Ta  Ta1  1  0.33333300  0.66666700  0.50000000  1.0
  N  N2  1  0.50000000  0.50000000  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
  O  O5  1  0.00000000  0.00000000  0.00000000  1.0

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