Zn3CrSe4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1095028 · Space group: P-43m (#215)

Materials Project API

Basic Information

Formula

Zn3CrSe4

MP-ID

mp-1095028

Elements

Sites

Density

4.8923

g/cm³

Volume

191.45

Å³

Cell a

5.7635

Cell b

5.7635

Cell c

5.7635

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 7)

2θ	d (Å)	I	hkl
26.79	3.3276	100.0	(1,1,1)
44.46	2.0377	73.2	(2,2,0)
52.67	1.7378	44.0	(3,1,1)
64.69	1.4409	11.4	(4,0,0)
71.33	1.3222	17.2	(3,3,1)
81.88	1.1765	23.2	(4,2,2)
88.06	1.1092	13.3	(3,3,3)

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Energy Properties

Formation Energy/atom

-0.76422

eV/atom

Energy/atom

-4.19121

eV/atom

Energy above Hull

0.1224

eV/atom

Uncorrected Energy

-3.9552

eV/atom

Volume/atom

23.93

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.020890

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

4.8447

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.225%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4488

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.303

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.449

Family

Se-rich Multi-Component

Matrix Element

Se · 0.500

Related Tasks

Related computation task IDs (5)

aaadofno aaadvqjx aaadzzyx aaaeqdao aaafibwd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095028

Reference Citation

The crystal structure and related material properties of Zn3CrSe4 were obtained from the Materials Project database (MP-ID: mp-1095028, 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_Zn3CrSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76350400
_cell_length_b   5.76350400
_cell_length_c   5.76350400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3CrSe4
_chemical_formula_sum   'Zn3 Cr1 Se4'
_cell_volume   191.45195114
_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
  Zn  Zn0  1  0.50000000  0.50000000  0.00000000  1.0
  Zn  Zn1  1  0.50000000  0.00000000  0.50000000  1.0
  Zn  Zn2  1  0.00000000  0.50000000  0.50000000  1.0
  Cr  Cr3  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se4  1  0.74914300  0.74914300  0.25085700  1.0
  Se  Se5  1  0.74914300  0.25085700  0.74914300  1.0
  Se  Se6  1  0.25085700  0.74914300  0.74914300  1.0
  Se  Se7  1  0.25085700  0.25085700  0.25085700  1.0

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