Hf2TaN3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1018710 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Hf2TaN3

MP-ID

mp-1018710

Elements

Sites

Density

12.8133

g/cm³

Volume

75.16

Å³

Cell a

5.3491

Cell b

5.3491

Cell c

3.0330

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
29.45	3.0330	3.9	(0,0,0,1)
33.51	2.6746	88.4	(2,-1,-1,0)
33.51	2.6746	44.2	(1,1,-2,0)
35.37	2.5375	100.0	(1,0,-1,1)
45.20	2.0060	10.0	(2,-1,-1,1)
45.20	2.0060	5.0	(1,1,-2,1)
49.52	1.8409	16.9	(2,-2,0,1)
49.52	1.8409	33.8	(2,0,-2,1)
59.90	1.5442	8.6	(3,-3,0,0)
59.90	1.5442	17.2	(3,0,-3,0)
61.11	1.5165	9.4	(0,0,0,2)
61.11	1.5164	14.2	(3,-2,-1,1)
61.11	1.5164	28.4	(3,-1,-2,1)
68.14	1.3761	1.4	(3,-3,0,1)
68.14	1.3761	2.9	(3,0,-3,1)
70.41	1.3373	12.3	(4,-2,-2,0)
70.41	1.3373	6.1	(2,2,-4,0)
71.52	1.3192	30.6	(2,-1,-1,2)
78.10	1.2236	1.3	(4,-2,-2,1)
81.33	1.1831	6.4	(4,-3,-1,1)
81.33	1.1831	6.4	(4,-1,-3,1)
81.33	1.1831	6.4	(3,1,-4,1)

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Energy Properties

Formation Energy/atom

-1.27107

eV/atom

Energy/atom

-28.98455

eV/atom

Energy above Hull

0.5035

eV/atom

Uncorrected Energy

-10.5162

eV/atom

Volume/atom

12.53

Å³

c/a Ratio

0.5670

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

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

0.0915

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.893%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8393

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-130.000

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

Related Tasks

Related computation task IDs (5)

aaadduaf aaadoaly aaadwfye aaaetirr aaafbrhz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018710

Reference Citation

The crystal structure and related material properties of Hf2TaN3 were obtained from the Materials Project database (MP-ID: mp-1018710, 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_Hf2TaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34913492
_cell_length_b   5.34913492
_cell_length_c   3.03304300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001144
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TaN3
_chemical_formula_sum   'Hf2 Ta1 N3'
_cell_volume   75.15817987
_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
  Hf  Hf0  1  0.66666700  0.33333300  0.50000000  1.0
  Hf  Hf1  1  0.33333300  0.66666700  0.50000000  1.0
  Ta  Ta2  1  0.00000000  0.00000000  0.00000000  1.0
  N  N3  1  0.50000000  0.50000000  0.00000000  1.0
  N  N4  1  0.50000000  0.00000000  0.00000000  1.0
  N  N5  1  0.00000000  0.50000000  0.00000000  1.0

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