Navigation

HEAS Data Platform · Materials Science Database

In2AgSe4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

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

Basic Information

Formula
In2AgSe4
MP-ID
mp-1025331
Elements
3
Sites
7
Density
5.2075
g/cm³
Volume
208.33
ų
Cell a
7.2047
Å
Cell b
7.2047
Å
Cell c
7.2047
Å
α Angle
131.01
°
β Angle
131.01
°
γ Angle
71.80
°
Space Group
I-4
Point Group
-4
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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)
Get direct link

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
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0052
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

KVRH
21.185
GPa
GVRH
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
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.512
Family
Se-rich Multi-Component
Matrix Element
Se · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.2840
Homogeneous Poisson ν
0.3600
Debye Temperature
150.9
K
Sound Velocity
1,260.8
m/s
Homogeneity
0.3600

Related Tasks

Related computation task IDs (4)

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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
Get direct link