Zr4TcSn3N

High-Entropy Materials HEA

MP-ID: mp-3296059 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Zr4TcSn3N

MP-ID

mp-3296059

Elements

Sites

Density

8.2323

g/cm³

Volume

336.06

Å³

Cell a

8.3211

Cell b

8.3211

Cell c

5.6044

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
12.28	7.2063	3.0	(1,0,-1,0)
24.71	3.6031	1.5	(2,0,-2,0)
26.68	3.3406	6.8	(2,-1,-1,1)
31.94	2.8022	16.4	(0,0,0,2)
32.88	2.7237	27.4	(3,-1,-2,0)
34.34	2.6117	7.3	(1,0,-1,2)
36.68	2.4497	100.0	(3,-1,-2,1)
37.44	2.4021	23.1	(3,0,-3,0)
38.74	2.3242	54.5	(2,-1,-1,2)
40.79	2.2120	13.3	(2,0,-2,2)
43.50	2.0803	1.6	(4,-2,-2,0)
45.38	1.9987	9.0	(4,-1,-3,0)
46.50	1.9531	1.9	(3,-1,-2,2)
46.57	1.9503	12.6	(4,-2,-2,1)
48.35	1.8825	2.4	(3,1,-4,1)
48.35	1.8825	12.0	(4,-1,-3,1)
53.79	1.7042	1.3	(2,-1,-1,3)
54.97	1.6703	9.5	(4,-2,-2,2)
58.71	1.5725	1.3	(4,1,-5,0)
58.71	1.5725	6.6	(5,-1,-4,0)
60.05	1.5406	22.9	(3,-1,-2,3)
61.16	1.5154	6.1	(4,0,-4,2)
64.67	1.4413	9.3	(5,0,-5,0)
65.56	1.4239	6.1	(5,-2,-3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.87086

eV/atom

Energy/atom

-23.12988

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.1299

eV/atom

Volume/atom

18.67

Å³

c/a Ratio

0.6735

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0033

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.444

Element Family

4d-TM

Solute Fraction

0.556

Interstitial Fraction

0.111

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

0.2375

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.845%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5278

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-59.161

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnvn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296059

Reference Citation

The crystal structure and related material properties of Zr4TcSn3N were obtained from the Materials Project database (MP-ID: mp-3296059, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Zr4TcSn3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.32107371
_cell_length_b   8.32107350
_cell_length_c   5.60444319
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999693
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4TcSn3N
_chemical_formula_sum   'Zr8 Tc2 Sn6 N2'
_cell_volume   336.06388508
_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
  Zr  Zr0  1  0.33333300  0.66666700  0.50000000  1.0
  Zr  Zr1  1  0.66666700  0.33333300  0.50000000  1.0
  Zr  Zr2  1  0.77871750  0.77871750  0.74803004  1.0
  Zr  Zr3  1  0.22128250  0.00000000  0.74803004  1.0
  Zr  Zr4  1  0.00000000  0.22128250  0.74803004  1.0
  Zr  Zr5  1  0.22128250  0.22128250  0.25196996  1.0
  Zr  Zr6  1  0.77871750  1.00000000  0.25196996  1.0
  Zr  Zr7  1  1.00000000  0.77871750  0.25196996  1.0
  Tc  Tc8  1  0.66666700  0.33333300  0.00000000  1.0
  Tc  Tc9  1  0.33333300  0.66666700  0.00000000  1.0
  Sn  Sn10  1  0.40822119  0.40822119  0.76501144  1.0
  Sn  Sn11  1  0.59177881  0.00000000  0.76501144  1.0
  Sn  Sn12  1  0.00000000  0.59177881  0.76501144  1.0
  Sn  Sn13  1  0.59177881  0.59177881  0.23498856  1.0
  Sn  Sn14  1  0.40822119  1.00000000  0.23498856  1.0
  Sn  Sn15  1  1.00000000  0.40822119  0.23498856  1.0
  N  N16  1  0.00000000  0.00000000  0.00000000  1.0
  N  N17  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link