Zr10In6CuSe

High-Entropy Materials HEA

MP-ID: mp-3292561 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Zr10In6CuSe

MP-ID

mp-3292561

Elements

Sites

Density

7.4344

g/cm³

Volume

389.46

Å³

Cell a

8.7116

Cell b

8.7116

Cell c

5.9257

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
25.38	3.5096	4.6	(2,-1,-1,1)
30.16	2.9628	14.3	(0,0,0,2)
31.37	2.8515	7.6	(3,-1,-2,0)
34.92	2.5695	87.4	(3,-1,-2,1)
35.70	2.5148	73.4	(3,0,-3,0)
36.68	2.4498	100.0	(2,-1,-1,2)
38.64	2.3301	1.6	(2,0,-2,2)
44.08	2.0546	2.7	(3,-1,-2,2)
44.31	2.0442	5.2	(4,-2,-2,1)
46.00	1.9731	7.1	(1,3,-4,1)
46.00	1.9731	14.3	(4,-1,-3,1)
47.42	1.9173	1.3	(3,0,-3,2)
48.25	1.8861	1.4	(4,0,-4,0)
52.12	1.7548	15.3	(2,2,-4,2)
52.12	1.7548	7.7	(4,-2,-2,2)
55.29	1.6614	10.1	(5,-2,-3,1)
55.84	1.6463	2.1	(1,4,-5,0)
55.84	1.6463	4.1	(5,-1,-4,0)
56.69	1.6237	20.8	(3,-1,-2,3)
57.96	1.5911	3.6	(4,0,-4,2)
61.45	1.5089	5.5	(5,0,-5,0)
62.11	1.4945	1.2	(3,2,-5,2)
62.72	1.4814	9.7	(0,0,0,4)
63.59	1.4631	1.7	(4,-2,-2,3)

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Energy Properties

Formation Energy/atom

-0.53490

eV/atom

Energy/atom

-22.09756

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.0976

eV/atom

Volume/atom

21.64

Å³

c/a Ratio

0.6802

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.1449

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.556

Element Family

4d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

1.4629

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.534%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3256

smaller = more stable mixing

VEC

4.056

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.230

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiqz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292561

Reference Citation

The crystal structure and related material properties of Zr10In6CuSe were obtained from the Materials Project database (MP-ID: mp-3292561, 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_Zr10In6CuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.71156162
_cell_length_b   8.71156244
_cell_length_c   5.92568234
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999690
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr10In6CuSe
_chemical_formula_sum   'Zr10 In6 Cu1 Se1'
_cell_volume   389.45840265
_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  0.74326269  0.74326269  0.24637539  1.0
  Zr  Zr1  1  0.25673731  0.00000000  0.24637539  1.0
  Zr  Zr2  1  0.00000000  0.25673731  0.24637539  1.0
  Zr  Zr3  1  0.25673731  0.25673731  0.75362461  1.0
  Zr  Zr4  1  0.74326269  0.00000000  0.75362461  1.0
  Zr  Zr5  1  1.00000000  0.74326269  0.75362461  1.0
  Zr  Zr6  1  0.66666700  0.33333300  0.50000000  1.0
  Zr  Zr7  1  0.33333300  0.66666700  0.50000000  1.0
  Zr  Zr8  1  0.33333300  0.66666700  0.00000000  1.0
  Zr  Zr9  1  0.66666700  0.33333300  0.00000000  1.0
  In  In10  1  0.39023889  0.39023889  0.24905828  1.0
  In  In11  1  0.60976111  0.00000000  0.24905828  1.0
  In  In12  1  0.00000000  0.60976111  0.24905828  1.0
  In  In13  1  0.60976111  0.60976111  0.75094172  1.0
  In  In14  1  0.39023889  0.00000000  0.75094172  1.0
  In  In15  1  1.00000000  0.39023889  0.75094172  1.0
  Cu  Cu16  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se17  1  0.00000000  0.00000000  0.50000000  1.0

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