In2AgSe4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025331 · Space group: I-4 (#82)

Materials Project API

Basic Information

Formula

In2AgSe4

MP-ID

mp-1025331

Elements

Sites

Density

5.2075

g/cm³

Volume

208.33

Å³

Cell a

7.2047

Cell b

7.2047

Cell c

7.2047

α Angle

131.01

β Angle

131.01

γ Angle

71.80

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
15.18	5.8359	2.2	(1,1,-1)
16.67	5.3185	10.3	(1,0,0)
21.03	4.2248	4.5	(0,0,1)
26.04	3.4222	100.0	(1,1,0)
27.35	3.2603	7.7	(2,1,-1)
33.70	2.6592	5.2	(2,0,0)
34.43	2.6046	10.3	(1,0,1)
37.46	2.4010	3.4	(2,2,-1)
40.98	2.2026	3.5	(2,1,0)
41.53	2.1743	2.9	(3,2,-2)
42.81	2.1124	24.8	(0,0,2)
43.35	2.0874	47.8	(3,1,-1)
46.24	1.9632	3.8	(2,-1,1)
46.69	1.9453	1.2	(3,3,-3)
48.16	1.8894	1.3	(1,-1,2)
50.79	1.7976	29.1	(2,0,1)
51.73	1.7670	13.7	(3,3,-2)
52.02	1.7580	1.1	(3,2,-1)
58.17	1.5860	1.4	(3,1,0)
60.75	1.5246	2.9	(2,1,1)
62.14	1.4937	7.5	(2,-2,2)
63.79	1.4590	3.5	(4,4,-4)
64.83	1.4381	1.2	(2,-1,2)
65.20	1.4310	1.6	(3,3,-1)

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Energy Properties

Formation Energy/atom

-0.60249

eV/atom

Energy/atom

-3.79462

eV/atom

Energy above Hull

0.0751

eV/atom

Uncorrected Energy

-3.5249

eV/atom

Volume/atom

29.76

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0052

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

21.185

GPa

G_VRH

6.531

GPa

Young's Modulus E

17.767

GPa

Poisson Ratio ν

0.360

Pugh Ratio K/G

3.244

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

3.284

Lame λ

16.831

GPa

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

7.0748

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.208%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3593

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

0.512

Family

Se-rich Multi-Component

Matrix Element

Se · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.2840

Homogeneous Poisson ν

0.3600

Debye Temperature

150.9

Sound Velocity

1,260.8

m/s

Homogeneity

0.3600

Related Tasks

Related computation task IDs (4)

aaadoekx aaadusqp aaaeddjn aaaeqfxq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025331

Reference Citation

The crystal structure and related material properties of In2AgSe4 were obtained from the Materials Project database (MP-ID: mp-1025331, 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_In2AgSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.20465706
_cell_length_b   7.20465706
_cell_length_c   7.20465706
_cell_angle_alpha   131.00541142
_cell_angle_beta   131.00541142
_cell_angle_gamma   71.80448157
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2AgSe4
_chemical_formula_sum   'In2 Ag1 Se4'
_cell_volume   208.33339292
_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  0.25000000  0.75000000  0.50000000  1.0
  In  In1  1  0.00000000  0.00000000  0.00000000  1.0
  Ag  Ag2  1  0.50000000  0.50000000  0.00000000  1.0
  Se  Se3  1  0.40355900  0.90351500  0.03782500  1.0
  Se  Se4  1  0.86568900  0.36573300  0.96217500  1.0
  Se  Se5  1  0.09648500  0.13431100  0.50004400  1.0
  Se  Se6  1  0.63426700  0.59644100  0.49995600  1.0

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