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In2AsSe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-676682 · Space group: I2_12_12_1 (#24)

Basic Information

Formula
In2AsSe
MP-ID
mp-676682
Elements
3
Sites
8
Density
4.8573
g/cm³
Volume
262.22
ų
Cell a
7.8590
Å
Cell b
7.8590
Å
Cell c
7.8590
Å
α Angle
132.16
°
β Angle
131.97
°
γ Angle
70.12
°
Space Group
I2_12_12_1
Point Group
222
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
24.08 3.6954 100.0 (2,0,-1)
27.74 3.2165 1.3 (2,2,-2)
27.90 3.1983 1.2 (1,-1,1)
28.00 3.1862 1.2 (1,-1,-1)
39.74 2.2680 25.3 (1,3,-3)
39.82 2.2636 25.3 (3,1,-3)
39.94 2.2573 24.9 (2,-2,0)
46.91 1.9369 16.2 (3,3,-4)
47.11 1.9290 15.8 (1,-3,2)
47.25 1.9237 15.8 (3,-1,-2)
57.29 1.6082 4.2 (4,4,-4)
57.64 1.5992 4.1 (2,-2,2)
57.88 1.5931 4.1 (2,-2,-2)
63.21 1.4711 6.4 (1,5,-4)
63.32 1.4688 6.4 (5,1,-4)
63.49 1.4653 6.3 (4,-2,-1)
72.11 1.3098 8.3 (6,2,-4)
72.35 1.3061 8.1 (1,3,-5)
72.51 1.3036 8.2 (5,-1,-3)
77.08 1.2373 3.6 (5,5,-6)
77.49 1.2318 3.5 (6,0,-3)
77.54 1.2311 3.4 (2,-4,3)
77.85 1.2270 3.5 (4,-2,-3)
85.66 1.1340 2.6 (2,6,-6)
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Energy Properties

Formation Energy/atom
-0.40052
eV/atom
Energy/atom
-18.94459
eV/atom
Energy above Hull
0.1321
eV/atom
Uncorrected Energy
-3.6520
eV/atom
Volume/atom
32.78
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0082
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
In · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.440%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3204
smaller = more stable mixing
VEC
3.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.341
Family
In-rich Multi-Component
Matrix Element
In · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-676682
Reference Citation

The crystal structure and related material properties of In2AsSe were obtained from the Materials Project database (MP-ID: mp-676682, 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_In2AsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.85901607
_cell_length_b   7.85901607
_cell_length_c   7.85901607
_cell_angle_alpha   132.16493091
_cell_angle_beta   131.97182472
_cell_angle_gamma   70.12116891
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2AsSe
_chemical_formula_sum   'In4 As2 Se2'
_cell_volume   262.22060493
_cell_formula_units_Z   2
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  0.75000000  0.49292000  0.74292000  1.0
  In  In1  1  0.25000000  0.00708000  0.75708000  1.0
  In  In2  1  0.48733700  0.75000000  0.23733700  1.0
  In  In3  1  0.01266300  0.25000000  0.26266300  1.0
  As  As4  1  0.12197000  0.37197000  0.75000000  1.0
  As  As5  1  0.37803000  0.12803000  0.25000000  1.0
  Se  Se6  1  0.62699600  0.87699600  0.75000000  1.0
  Se  Se7  1  0.87300400  0.62300400  0.25000000  1.0
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