In11Cu9Se20

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-677803 · Space group: I-4 (#82)

Materials Project API

Basic Information

Formula

In11Cu9Se20

MP-ID

mp-677803

Elements

Sites

Density

5.3918

g/cm³

Volume

1,051.46

Å³

Cell a

11.1200

Cell b

11.1200

Cell c

11.1200

α Angle

106.85

β Angle

106.85

γ Angle

114.84

Space Group

I-4

Point Group

-4

Crystal System

Tetragonal

Bravais Lattice

Tetragonal I

Stability

Packing Fraction

0.7400

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
16.69	5.3115	1.3	(2,-1,-1)
25.95	3.4332	100.0	(3,-1,-2)
26.93	3.3108	2.9	(2,1,-3)
34.67	2.5877	4.4	(4,-3,-1)
40.63	2.2206	1.2	(3,2,-4)
40.87	2.2080	1.1	(4,-1,-4)
42.94	2.1060	48.4	(5,-1,-3)
43.18	2.0953	23.2	(4,-4,2)
46.60	1.9491	1.7	(5,-4,-2)
50.66	1.8020	14.9	(4,2,-5)
51.07	1.7885	27.7	(6,-4,-1)
60.96	1.5199	1.7	(7,-4,-3)
61.99	1.4969	3.9	(4,4,-4)
62.71	1.4816	6.8	(6,-6,2)
68.70	1.3662	10.7	(6,0,-7)
69.04	1.3603	5.0	(7,-5,-4)
69.34	1.3552	1.2	(7,-2,-6)
69.51	1.3523	1.0	(8,-5,-2)
78.53	1.2180	7.1	(6,2,-8)
79.02	1.2118	12.9	(9,-5,-3)
81.63	1.1795	1.1	(8,-7,-3)
84.06	1.1515	3.2	(6,4,-7)
84.70	1.1444	2.8	(9,-3,-6)
85.02	1.1409	5.4	(9,-7,-2)

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Energy Properties

Formation Energy/atom

-0.53549

eV/atom

Energy/atom

-16.34091

eV/atom

Energy above Hull

0.0324

eV/atom

Uncorrected Energy

-3.8350

eV/atom

Volume/atom

26.29

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

1.0372

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6234

J/mol·K

Ω Parameter

5.8423

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.654%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3605

smaller = more stable mixing

VEC

5.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.990

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9441

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.488

Family

Se-rich Multi-Component

Matrix Element

Se · 0.500

Related Tasks

Related computation task IDs (2)

aaacbyyz aaacytxm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-677803

Reference Citation

The crystal structure and related material properties of In11Cu9Se20 were obtained from the Materials Project database (MP-ID: mp-677803, 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

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Raw CIF Data

# generated using pymatgen
data_In11Cu9Se20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.12000089
_cell_length_b   11.12000089
_cell_length_c   11.12000089
_cell_angle_alpha   106.85463511
_cell_angle_beta   106.85463511
_cell_angle_gamma   114.84159187
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In11Cu9Se20
_chemical_formula_sum   'In11 Cu9 Se20'
_cell_volume   1051.46349287
_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  0.59479800  0.18707700  0.79288400  1.0
  In  In2  1  0.04135800  0.34802800  0.90313400  1.0
  In  In3  1  0.81292300  0.60580700  0.40772100  1.0
  In  In4  1  0.25000000  0.75000000  0.50000000  1.0
  In  In5  1  0.00000000  0.00000000  0.00000000  1.0
  In  In6  1  0.44489300  0.13822400  0.09686600  1.0
  In  In7  1  0.19808600  0.40520200  0.59227900  1.0
  In  In8  1  0.65197200  0.55510700  0.69333100  1.0
  In  In9  1  0.39419300  0.80191400  0.20711600  1.0
  In  In10  1  0.86177600  0.95864200  0.30666900  1.0
  Cu  Cu11  1  0.69989700  0.90005700  0.60050400  1.0
  Cu  Cu12  1  0.90060700  0.30010300  0.20015900  1.0
  Cu  Cu13  1  0.09994300  0.70044700  0.79984100  1.0
  Cu  Cu14  1  0.14796100  0.03999200  0.69671900  1.0
  Cu  Cu15  1  0.29955300  0.09939300  0.39949600  1.0
  Cu  Cu16  1  0.34327300  0.45124100  0.30328100  1.0
  Cu  Cu17  1  0.54875900  0.85203900  0.89203100  1.0
  Cu  Cu18  1  0.75000000  0.25000000  0.50000000  1.0
  Cu  Cu19  1  0.96000800  0.65672700  0.10796900  1.0
  Se  Se20  1  0.76819800  0.15940100  0.67808000  1.0
  Se  Se21  1  0.97102800  0.56100400  0.28043500  1.0
  Se  Se22  1  0.43899600  0.71943100  0.41002400  1.0
  Se  Se23  1  0.88059800  0.88705300  0.52019300  1.0
  Se  Se24  1  0.30940700  0.02897200  0.58997600  1.0
  Se  Se25  1  0.16780300  0.95960500  0.88028300  1.0
  Se  Se26  1  0.63959500  0.11940200  0.00645500  1.0
  Se  Se27  1  0.07932200  0.28752000  0.11971700  1.0
  Se  Se28  1  0.51387100  0.42225400  0.21060100  1.0
  Se  Se29  1  0.36686100  0.36040500  0.47980700  1.0
  Se  Se30  1  0.84059900  0.51867800  0.60879600  1.0
  Se  Se31  1  0.28056900  0.69059300  0.71956500  1.0
  Se  Se32  1  0.71248000  0.83219700  0.79180200  1.0
  Se  Se33  1  0.57774600  0.78834700  0.09161700  1.0
  Se  Se34  1  0.04039500  0.92067800  0.20819800  1.0
  Se  Se35  1  0.48132200  0.09011800  0.32192000  1.0
  Se  Se36  1  0.90988200  0.23180200  0.39120400  1.0
  Se  Se37  1  0.21165300  0.30327000  0.78939900  1.0
  Se  Se38  1  0.69673000  0.48612900  0.90838300  1.0
  Se  Se39  1  0.11294700  0.63313900  0.99354500  1.0

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