TiReN3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-996940 · Space group: R3c (#161)

Materials Project API

Basic Information

Formula

TiReN3

MP-ID

mp-996940

Elements

Sites

Density

8.5865

g/cm³

Volume

106.79

Å³

Cell a

5.5752

Cell b

5.5752

Cell c

5.5752

α Angle

54.49

β Angle

54.49

γ Angle

54.49

Space Group

R3c

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 24)

2θ	d (Å)	I	hkl
23.71	3.7525	100.0	(1,1,0)
32.35	2.7677	76.0	(2,1,1)
35.16	2.5522	23.6	(1,-1,0)
35.16	2.5522	47.2	(1,0,-1)
38.03	2.3663	12.9	(2,2,2)
40.14	2.2464	1.6	(2,0,1)
42.85	2.1104	13.0	(2,0,0)
42.85	2.1104	6.5	(0,0,2)
48.52	1.8762	26.7	(2,2,0)
52.75	1.7352	33.8	(3,2,1)
52.75	1.7352	16.9	(2,1,3)
55.82	1.6470	8.8	(3,3,2)
56.59	1.6264	18.9	(2,1,-1)
61.32	1.5117	16.9	(3,1,0)
61.32	1.5117	8.5	(1,0,3)
63.09	1.4735	19.4	(2,-1,-1)
67.71	1.3838	3.5	(4,2,2)
67.71	1.3838	1.7	(2,2,4)
69.54	1.3518	11.5	(4,3,3)
74.33	1.2761	8.4	(2,0,-2)
76.10	1.2508	5.8	(4,1,1)
76.10	1.2508	5.8	(3,0,3)
78.65	1.2165	2.3	(4,3,1)
78.65	1.2165	2.3	(4,1,3)

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Energy Properties

Formation Energy/atom

-0.71938

eV/atom

Energy/atom

-19.26631

eV/atom

Energy above Hull

0.0814

eV/atom

Uncorrected Energy

-9.5844

eV/atom

Volume/atom

10.68

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

269.191

GPa

G_VRH

103.364

GPa

Young's Modulus E

274.906

GPa

Poisson Ratio ν

0.330

Pugh Ratio K/G

2.604

Vickers Hardness Est.

6.842

GPa

Ductility

Brittle

Anisotropy

0.485

Lame λ

200.282

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.600

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.1099

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.392%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6566

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-80.340

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.520

Family

Interstitial Alloy

Matrix Element

N · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4850

Homogeneous Poisson ν

0.3300

Debye Temperature

525.8

Sound Velocity

3,890.4

m/s

Homogeneity

0.3300

Related Tasks

Related computation task IDs (5)

aaadcauz aaadohfy aaadvrwe aaaeqdfj aaafbebw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-996940

Reference Citation

The crystal structure and related material properties of TiReN3 were obtained from the Materials Project database (MP-ID: mp-996940, 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_TiReN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57519311
_cell_length_b   5.57519311
_cell_length_c   5.57519244
_cell_angle_alpha   54.48762034
_cell_angle_beta   54.48762034
_cell_angle_gamma   54.48761985
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiReN3
_chemical_formula_sum   'Ti2 Re2 N6'
_cell_volume   106.78808008
_cell_formula_units_Z   2
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
  Ti  Ti0  1  0.00618900  0.00618900  0.00618900  1.0
  Ti  Ti1  1  0.50618900  0.50618900  0.50618900  1.0
  Re  Re2  1  0.70162900  0.70162900  0.70162900  1.0
  Re  Re3  1  0.20162900  0.20162900  0.20162900  1.0
  N  N4  1  0.92875000  0.58793600  0.29378600  1.0
  N  N5  1  0.58793600  0.29378600  0.92875000  1.0
  N  N6  1  0.79378600  0.08793600  0.42875000  1.0
  N  N7  1  0.08793600  0.42875000  0.79378600  1.0
  N  N8  1  0.29378600  0.92875000  0.58793600  1.0
  N  N9  1  0.42875000  0.79378600  0.08793600  1.0

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