In2CuSe4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078168 · Space group: I-4 (#82)

Materials Project API

Basic Information

Formula

In2CuSe4

MP-ID

mp-1078168

Elements

Sites

Density

5.2852

g/cm³

Volume

191.35

Å³

Cell a

7.0777

Cell b

7.0777

Cell c

7.0777

α Angle

132.10

β Angle

132.10

γ Angle

70.07

Space Group

I-4

Point Group

-4

Crystal System

Tetragonal

Bravais Lattice

Stability

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
15.29	5.7952	1.3	(1,1,-1)
17.22	5.1482	10.7	(1,0,-1)
21.87	4.0631	1.8	(1,-1,0)
26.80	3.3269	100.0	(2,0,-1)
27.83	3.2062	13.4	(2,1,-2)
34.85	2.5741	2.1	(2,0,-2)
35.79	2.5088	17.3	(2,-1,-1)
38.15	2.3591	1.4	(3,1,-2)
42.03	2.1497	4.6	(3,2,-3)
42.24	2.1397	4.6	(3,0,-2)
44.40	2.0402	47.7	(3,1,-3)
44.60	2.0316	22.0	(2,-2,0)
48.15	1.8898	6.2	(2,-1,-2)
52.45	1.7446	14.8	(3,3,-4)
52.80	1.7339	25.4	(3,-1,-2)
53.22	1.7213	2.0	(4,1,-3)
63.10	1.4733	5.7	(4,-1,-2)
64.30	1.4488	4.0	(4,4,-4)
64.91	1.4365	6.0	(2,-2,2)
67.27	1.3919	2.6	(5,2,-4)
67.72	1.3837	2.0	(3,-2,-2)
71.25	1.3236	10.1	(5,1,-4)
71.54	1.3188	4.4	(4,-2,-1)
71.89	1.3133	4.2	(5,0,-3)

Get direct link

Energy Properties

Formation Energy/atom

-0.51867

eV/atom

Energy/atom

-16.69727

eV/atom

Energy above Hull

0.0448

eV/atom

Uncorrected Energy

-3.7483

eV/atom

Volume/atom

27.34

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1784

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

7.2886

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.269%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3631

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.653

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.532

Family

Se-rich Multi-Component

Matrix Element

Se · 0.571

Related Tasks

Related computation task IDs (5)

aaadodgm aaadvrjv aaaeafxo aaaeqcqn aaafbetw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078168

Reference Citation

The crystal structure and related material properties of In2CuSe4 were obtained from the Materials Project database (MP-ID: mp-1078168, 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_In2CuSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07766045
_cell_length_b   7.07766045
_cell_length_c   7.07766045
_cell_angle_alpha   132.10044847
_cell_angle_beta   132.10044847
_cell_angle_gamma   70.07042565
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2CuSe4
_chemical_formula_sum   'In2 Cu1 Se4'
_cell_volume   191.34677513
_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
  In  In0  1  0.50000000  0.50000000  0.00000000  1.0
  In  In1  1  0.75000000  0.25000000  0.50000000  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se3  1  0.61127400  0.66237800  0.53258900  1.0
  Se  Se4  1  0.12979000  0.07868500  0.46741100  1.0
  Se  Se5  1  0.92131500  0.38872600  0.05110500  1.0
  Se  Se6  1  0.33762200  0.87021000  0.94889500  1.0

Get direct link