Zr4CuSe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201821 · Space group: I422 (#97)

Materials Project API

Basic Information

Formula

Zr4CuSe

MP-ID

mp-3201821

Elements

Sites

Density

7.2262

g/cm³

Volume

116.60

Å³

Cell a

5.3674

Cell b

5.3674

Cell c

5.3674

α Angle

104.99

β Angle

104.99

γ Angle

118.86

Space Group

I422

Point Group

422

Crystal System

Tetragonal

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
19.21	4.6213	1.3	(0,0,1)
32.81	2.7298	9.0	(1,1,-1)
34.82	2.5768	100.0	(1,0,1)
38.29	2.3504	24.8	(0,2,-1)
38.29	2.3504	8.3	(2,0,-1)
38.98	2.3107	8.9	(0,0,2)
43.18	2.0950	6.8	(0,2,0)
43.18	2.0950	20.3	(2,0,-2)
43.80	2.0667	9.8	(1,-1,-2)
43.80	2.0667	29.5	(2,-2,1)
53.25	1.7203	1.7	(1,0,2)
59.87	1.5449	7.5	(0,3,-1)
59.87	1.5449	12.5	(2,1,0)
60.06	1.5404	2.6	(0,0,3)
60.85	1.5222	5.2	(1,-2,-2)
60.85	1.5222	5.2	(2,-1,2)
63.68	1.4614	1.5	(1,-1,-3)
63.68	1.4614	3.1	(1,-1,3)
63.68	1.4614	1.5	(3,-3,1)
66.72	1.4020	3.8	(1,-3,-1)
66.72	1.4020	3.8	(1,-3,3)
66.72	1.4020	7.5	(3,-1,-3)
68.78	1.3649	5.3	(2,2,-2)
70.15	1.3416	4.7	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.62224

eV/atom

Energy/atom

-19.98183

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.9818

eV/atom

Volume/atom

19.43

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0081

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.667

Element Family

4d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

1.2188

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.593%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4618

smaller = more stable mixing

VEC

5.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.222

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.751

Family

Zr-based Alloy

Matrix Element

Zr · 0.667

Related Tasks

Related computation task IDs (1)

aaahaekz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201821

Reference Citation

The crystal structure and related material properties of Zr4CuSe were obtained from the Materials Project database (MP-ID: mp-3201821, 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_Zr4CuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36734873
_cell_length_b   5.36734971
_cell_length_c   5.36734953
_cell_angle_alpha   104.99120355
_cell_angle_beta   104.99120535
_cell_angle_gamma   118.85916963
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4CuSe
_chemical_formula_sum   'Zr4 Cu1 Se1'
_cell_volume   116.59889102
_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  0.40525351  0.90525351  0.81050702  1.0
  Zr  Zr1  1  0.09474649  0.59474649  0.18949298  1.0
  Zr  Zr2  1  0.59474649  0.40525351  0.50000000  1.0
  Zr  Zr3  1  0.90525351  0.09474649  0.50000000  1.0
  Cu  Cu4  1  0.50000000  0.50000000  0.00000000  1.0
  Se  Se5  1  0.00000000  0.00000000  0.00000000  1.0

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