Hf3Ti2Ge3N

High-Entropy Materials HEA

MP-ID: mp-3295943 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Hf3Ti2Ge3N

MP-ID

mp-3295943

Elements

Sites

Density

10.2631

g/cm³

Volume

279.30

Å³

Cell a

7.7470

Cell b

7.7470

Cell c

5.3738

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
13.20	6.7091	33.5	(1,0,-1,0)
22.96	3.8735	10.0	(2,-1,-1,0)
26.57	3.3546	2.0	(2,0,-2,0)
28.40	3.1423	21.3	(2,-1,-1,1)
33.35	2.6869	35.4	(0,0,0,2)
35.40	2.5358	29.2	(3,-1,-2,0)
36.01	2.4943	15.1	(1,0,-1,2)
39.29	2.2933	50.0	(3,-1,-2,1)
39.29	2.2933	100.0	(2,1,-3,1)
40.33	2.2364	8.3	(3,0,-3,0)
40.33	2.2364	4.2	(0,3,-3,0)
40.88	2.2077	34.4	(2,-1,-1,2)
49.42	1.8442	12.5	(3,-1,-2,2)
50.06	1.8220	2.4	(4,-2,-2,1)
50.06	1.8220	4.7	(2,2,-4,1)
52.01	1.7583	2.0	(3,1,-4,1)
54.73	1.6773	12.5	(4,0,-4,0)
56.61	1.6258	3.3	(2,-1,-1,3)
58.77	1.5711	7.4	(4,-2,-2,2)
62.80	1.4797	13.3	(5,-2,-3,1)
63.55	1.4640	5.3	(5,-1,-4,0)
63.55	1.4640	2.7	(1,4,-5,0)
63.60	1.4631	36.5	(3,-1,-2,3)
65.62	1.4228	12.8	(4,0,-4,2)

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Energy Properties

Formation Energy/atom

-1.15107

eV/atom

Energy/atom

-24.71490

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.7149

eV/atom

Volume/atom

15.52

Å³

c/a Ratio

0.6937

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0053

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.3183

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.892%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5326

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-57.433

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnrb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295943

Reference Citation

The crystal structure and related material properties of Hf3Ti2Ge3N were obtained from the Materials Project database (MP-ID: mp-3295943, 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_Hf3Ti2Ge3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.74699024
_cell_length_b   7.74698984
_cell_length_c   5.37377783
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000168
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Ti2Ge3N
_chemical_formula_sum   'Hf6 Ti4 Ge6 N2'
_cell_volume   279.30346702
_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
  Hf  Hf0  1  0.23552434  0.00000000  0.25000000  1.0
  Hf  Hf1  1  0.76447566  0.00000000  0.75000000  1.0
  Hf  Hf2  1  0.00000000  0.23552434  0.25000000  1.0
  Hf  Hf3  1  1.00000000  0.76447566  0.75000000  1.0
  Hf  Hf4  1  0.76447566  0.76447566  0.25000000  1.0
  Hf  Hf5  1  0.23552434  0.23552434  0.75000000  1.0
  Ti  Ti6  1  0.33333300  0.66666700  0.00000000  1.0
  Ti  Ti7  1  0.66666700  0.33333300  0.00000000  1.0
  Ti  Ti8  1  0.66666700  0.33333300  0.50000000  1.0
  Ti  Ti9  1  0.33333300  0.66666700  0.50000000  1.0
  Ge  Ge10  1  0.59189596  0.00000000  0.25000000  1.0
  Ge  Ge11  1  0.40810404  0.00000000  0.75000000  1.0
  Ge  Ge12  1  0.00000000  0.59189596  0.25000000  1.0
  Ge  Ge13  1  1.00000000  0.40810404  0.75000000  1.0
  Ge  Ge14  1  0.40810404  0.40810404  0.25000000  1.0
  Ge  Ge15  1  0.59189596  0.59189596  0.75000000  1.0
  N  N16  1  0.00000000  0.00000000  0.00000000  1.0
  N  N17  1  0.00000000  0.00000000  0.50000000  1.0

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