Hf4Si3TcN

High-Entropy Materials HEA

MP-ID: mp-3294653 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Hf4Si3TcN

MP-ID

mp-3294653

Elements

Sites

Density

11.0837

g/cm³

Volume

272.74

Å³

Cell a

7.6646

Cell b

7.6646

Cell c

5.3609

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

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
13.34	6.6377	7.9	(1,0,-1,0)
16.54	5.3609	1.4	(0,0,0,1)
21.30	4.1706	1.6	(1,0,-1,1)
23.21	3.8323	7.5	(2,-1,-1,0)
26.86	3.3189	23.1	(2,0,-2,0)
28.63	3.1176	50.8	(2,-1,-1,1)
31.71	2.8219	1.1	(2,0,-2,1)
33.43	2.6804	7.8	(0,0,0,2)
35.79	2.5088	43.5	(3,-1,-2,0)
36.14	2.4854	36.8	(1,0,-1,2)
39.66	2.2723	100.0	(3,-1,-2,1)
40.78	2.2126	22.1	(3,0,-3,0)
41.09	2.1965	56.4	(2,-1,-1,2)
47.45	1.9162	1.1	(4,-2,-2,0)
49.78	1.8317	2.3	(3,-1,-2,2)
50.59	1.8044	4.3	(4,-2,-2,1)
53.72	1.7063	1.2	(3,0,-3,2)
53.72	1.7063	2.3	(3,-3,0,2)
55.36	1.6594	2.5	(4,0,-4,0)
55.36	1.6594	5.0	(4,-4,0,0)
56.85	1.6195	7.8	(2,-1,-1,3)
59.28	1.5588	12.8	(4,-2,-2,2)
59.28	1.5588	6.4	(2,-4,2,2)
60.83	1.5228	4.3	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

-1.13542

eV/atom

Energy/atom

-28.02657

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.0266

eV/atom

Volume/atom

15.15

Å³

c/a Ratio

0.6994

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

Hf · 0.444

Element Family

5d-TM

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

0.2937

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.728%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5337

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-67.160

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfltl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294653

Reference Citation

The crystal structure and related material properties of Hf4Si3TcN were obtained from the Materials Project database (MP-ID: mp-3294653, 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_Hf4Si3TcN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.66460436
_cell_length_b   7.66460385
_cell_length_c   5.36084797
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999796
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4Si3TcN
_chemical_formula_sum   'Hf8 Si6 Tc2 N2'
_cell_volume   272.73670327
_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  0.23553782  0.00000000  0.24972111  1.0
  Hf  Hf1  1  0.76446218  1.00000000  0.75027889  1.0
  Hf  Hf2  1  1.00000000  0.23553782  0.24972111  1.0
  Hf  Hf3  1  0.00000000  0.76446218  0.75027889  1.0
  Hf  Hf4  1  0.76446218  0.76446218  0.24972111  1.0
  Hf  Hf5  1  0.23553782  0.23553782  0.75027889  1.0
  Hf  Hf6  1  0.66666700  0.33333300  0.50000000  1.0
  Hf  Hf7  1  0.33333300  0.66666700  0.50000000  1.0
  Si  Si8  1  0.59104249  0.00000000  0.22639360  1.0
  Si  Si9  1  0.40895751  1.00000000  0.77360640  1.0
  Si  Si10  1  0.00000000  0.59104249  0.22639360  1.0
  Si  Si11  1  0.00000000  0.40895751  0.77360640  1.0
  Si  Si12  1  0.40895751  0.40895751  0.22639360  1.0
  Si  Si13  1  0.59104249  0.59104249  0.77360640  1.0
  Tc  Tc14  1  0.33333300  0.66666700  0.00000000  1.0
  Tc  Tc15  1  0.66666700  0.33333300  0.00000000  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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