Zr7Sc(TcIr)4

High-Entropy Materials HEA

MP-ID: mp-3296619 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Zr7Sc(TcIr)4

MP-ID

mp-3296619

Elements

Sites

Density

10.9216

g/cm³

Volume

280.42

Å³

Cell a

6.5389

Cell b

4.6313

Cell c

9.2601

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
23.54	3.7794	12.8	(1,1,0)
23.54	3.7787	6.5	(1,0,2)
23.54	3.7787	6.5	(1,0,-2)
27.24	3.2744	15.5	(0,1,2)
27.28	3.2694	7.7	(2,0,0)
38.89	2.3156	50.1	(0,2,0)
38.90	2.3150	50.1	(0,0,4)
38.93	2.3136	100.0	(2,1,2)
38.93	2.3136	100.0	(2,1,-2)
45.97	1.9744	2.4	(1,2,2)
45.97	1.9744	2.4	(1,2,-2)
45.97	1.9741	2.4	(1,1,4)
45.97	1.9741	2.4	(1,1,-4)
46.02	1.9721	2.4	(3,1,0)
46.02	1.9721	1.2	(3,0,2)
46.02	1.9720	1.2	(3,0,-2)
48.15	1.8897	3.5	(2,2,0)
48.16	1.8894	1.8	(2,0,4)
48.16	1.8893	1.8	(2,0,-4)
56.18	1.6372	33.9	(0,2,4)
56.28	1.6347	16.9	(4,0,0)
61.74	1.5025	1.0	(1,3,0)
61.79	1.5014	1.0	(3,2,2)
61.79	1.5014	1.0	(3,2,-2)

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Energy Properties

Formation Energy/atom

-0.82625

eV/atom

Energy/atom

-31.07270

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.0727

eV/atom

Volume/atom

17.53

Å³

c/a Ratio

1.4162

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

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 · 0.438

Element Family

4d-TM

Solute Fraction

0.563

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2281

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2105

J/mol·K

Ω Parameter

0.7627

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.378%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3736

smaller = more stable mixing

VEC

5.438

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.280

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahforb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296619

Reference Citation

The crystal structure and related material properties of Zr7Sc(TcIr)4 were obtained from the Materials Project database (MP-ID: mp-3296619, 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_Zr7Sc(TcIr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53887874
_cell_length_b   4.63126557
_cell_length_c   9.26005520
_cell_angle_alpha   90.00000000
_cell_angle_beta   89.99920757
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr7Sc(TcIr)4
_chemical_formula_sum   'Zr7 Sc1 Tc4 Ir4'
_cell_volume   280.42488091
_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
  Zr  Zr0  1  0.00064426  0.74999900  0.12500645  1.0
  Zr  Zr1  1  0.50008165  0.25000000  0.37151696  1.0
  Zr  Zr2  1  0.00002492  0.25000000  0.37406456  1.0
  Zr  Zr3  1  0.99923889  0.74999900  0.62499059  1.0
  Zr  Zr4  1  0.49893497  0.74999900  0.62498348  1.0
  Zr  Zr5  1  0.00002351  0.25000000  0.87593196  1.0
  Zr  Zr6  1  0.50008758  0.25000000  0.87848518  1.0
  Sc  Sc7  1  0.50084248  0.74999900  0.12501657  1.0
  Tc  Tc8  1  0.75324065  0.25000000  0.12500930  1.0
  Tc  Tc9  1  0.24892130  0.74999900  0.37681288  1.0
  Tc  Tc10  1  0.74898835  0.25000000  0.62499261  1.0
  Tc  Tc11  1  0.24891756  0.74999900  0.87319009  1.0
  Ir  Ir12  1  0.25013565  0.25000000  0.12500379  1.0
  Ir  Ir13  1  0.74981441  0.74999900  0.37555081  1.0
  Ir  Ir14  1  0.25028962  0.25000000  0.62499462  1.0
  Ir  Ir15  1  0.74981521  0.74999900  0.87445115  1.0

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