Ta22(CuS12)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-686369 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Ta22(CuS12)3

MP-ID

mp-686369

Elements

Sites

Density

7.7657

g/cm³

Volume

1,138.82

Å³

Cell a

13.3002

Cell b

13.3002

Cell c

28.2361

α Angle

66.76

β Angle

66.76

γ Angle

14.39

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Monoclinic C

Stability

Packing Fraction

0.5240

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
3.41	25.9070	38.4	(0,0,1)
6.72	13.1577	26.2	(1,1,1)
6.82	12.9535	2.2	(0,0,2)
7.30	12.1071	27.8	(1,1,0)
7.76	11.3886	23.7	(1,1,2)
10.24	8.6357	1.3	(0,0,3)
11.82	7.4840	1.2	(1,1,-2)
13.46	6.5789	100.0	(2,2,2)
13.63	6.4948	2.5	(2,2,1)
13.67	6.4767	1.3	(0,0,4)
14.14	6.2644	2.1	(2,2,3)
20.25	4.3859	1.4	(3,3,3)
20.28	4.3793	4.3	(3,3,2)
20.80	4.2715	4.2	(3,3,4)
27.11	3.2894	27.6	(4,4,4)
29.71	3.0072	1.5	(1,0,4)
30.85	2.8985	1.6	(2,1,-2)
31.07	2.8786	30.8	(0,0,9)
31.07	2.8781	63.6	(1,0,-4)
31.30	2.8576	3.2	(1,1,-8)
31.34	2.8545	7.1	(1,0,5)
31.46	2.8434	1.1	(2,1,5)
32.96	2.7176	1.0	(1,0,-5)
33.01	2.7136	9.0	(2,2,-7)

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Energy Properties

Formation Energy/atom

-1.27653

eV/atom

Energy/atom

-8.19975

eV/atom

Energy above Hull

0.0328

eV/atom

Uncorrected Energy

-7.9029

eV/atom

Volume/atom

18.67

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.9139

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000800

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.590

Element Family

Metalloid-Nonmetal

Solute Fraction

0.410

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8272

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8772

J/mol·K

Ω Parameter

0.3124

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.063%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5143

smaller = more stable mixing

VEC

5.885

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.636

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7529

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.590

Family

S-rich Multi-Component

Matrix Element

S · 0.590

Related Tasks

Related computation task IDs (1)

aaaebhmu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-686369

Reference Citation

The crystal structure and related material properties of Ta22(CuS12)3 were obtained from the Materials Project database (MP-ID: mp-686369, 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_Ta22(CuS12)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.30023918
_cell_length_b   13.30023918
_cell_length_c   28.23609611
_cell_angle_alpha   66.76051979
_cell_angle_beta   66.76051979
_cell_angle_gamma   14.38857177
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta22(CuS12)3
_chemical_formula_sum   'Ta22 Cu3 S36'
_cell_volume   1138.82317697
_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
  Ta  Ta0  1  0.11848500  0.11848500  0.00624700  1.0
  Ta  Ta1  1  0.56280000  0.56280000  0.11956700  1.0
  Ta  Ta2  1  0.00699000  0.00699000  0.23081800  1.0
  Ta  Ta3  1  0.32739000  0.32739000  0.10050500  1.0
  Ta  Ta4  1  0.45060500  0.45060500  0.34449300  1.0
  Ta  Ta5  1  0.77173300  0.77173300  0.21291800  1.0
  Ta  Ta6  1  0.89631600  0.89631600  0.45235600  1.0
  Ta  Ta7  1  0.21508700  0.21508700  0.32534200  1.0
  Ta  Ta8  1  0.21805400  0.21805400  0.56268300  1.0
  Ta  Ta9  1  0.34138000  0.34138000  0.56558600  1.0
  Ta  Ta10  1  0.65950500  0.65950500  0.43829200  1.0
  Ta  Ta11  1  0.67108000  0.67108000  0.65919500  1.0
  Ta  Ta12  1  0.78746000  0.78746000  0.67708800  1.0
  Ta  Ta13  1  0.10136300  0.10136300  0.54647700  1.0
  Ta  Ta14  1  0.23190500  0.23190500  0.78746000  1.0
  Ta  Ta15  1  0.54583700  0.54583700  0.65705900  1.0
  Ta  Ta16  1  0.55970200  0.55970200  0.88183400  1.0
  Ta  Ta17  1  0.10669700  0.10669700  0.78524000  1.0
  Ta  Ta18  1  0.67643200  0.67643200  0.89808200  1.0
  Ta  Ta19  1  0.99027900  0.99027900  0.76745400  1.0
  Ta  Ta20  1  0.43647600  0.43647600  0.87899800  1.0
  Ta  Ta21  1  0.88179300  0.88179300  0.99172700  1.0
  Cu  Cu22  1  0.22112000  0.22112000  0.09111800  1.0
  Cu  Cu23  1  0.66411100  0.66411100  0.20479700  1.0
  Cu  Cu24  1  0.10798500  0.10798500  0.31785300  1.0
  S  S25  1  0.30600100  0.30600100  0.02082000  1.0
  S  S26  1  0.42064100  0.42064100  0.03269200  1.0
  S  S27  1  0.74994700  0.74994700  0.13383100  1.0
  S  S28  1  0.86443500  0.86443500  0.14314000  1.0
  S  S29  1  0.02593400  0.02593400  0.07730900  1.0
  S  S30  1  0.13924900  0.13924900  0.08566300  1.0
  S  S31  1  0.19395800  0.19395800  0.24629200  1.0
  S  S32  1  0.30852600  0.30852600  0.25544500  1.0
  S  S33  1  0.46935900  0.46935900  0.18931700  1.0
  S  S34  1  0.58317200  0.58317200  0.19849400  1.0
  S  S35  1  0.63711100  0.63711100  0.36042200  1.0
  S  S36  1  0.75248100  0.75248100  0.36695300  1.0
  S  S37  1  0.91451400  0.91451400  0.30132300  1.0
  S  S38  1  0.02741600  0.02741600  0.31021100  1.0
  S  S39  1  0.08394000  0.08394000  0.46801100  1.0
  S  S40  1  0.19992700  0.19992700  0.47984000  1.0
  S  S41  1  0.35668700  0.35668700  0.41201600  1.0
  S  S42  1  0.47223200  0.47223200  0.42167800  1.0
  S  S43  1  0.52553700  0.52553700  0.57887600  1.0
  S  S44  1  0.64129700  0.64129700  0.58698900  1.0
  S  S45  1  0.79889200  0.79889200  0.52304700  1.0
  S  S46  1  0.91568100  0.91568100  0.53194800  1.0
  S  S47  1  0.97056400  0.97056400  0.68933600  1.0
  S  S48  1  0.09032200  0.09032200  0.69860900  1.0
  S  S49  1  0.24741000  0.24741000  0.63555800  1.0
  S  S50  1  0.36313400  0.36313400  0.64327100  1.0
  S  S51  1  0.41458800  0.41458800  0.80131300  1.0
  S  S52  1  0.53032300  0.53032300  0.80896900  1.0
  S  S53  1  0.68739900  0.68739900  0.74588200  1.0
  S  S54  1  0.80718500  0.80718500  0.75519100  1.0
  S  S55  1  0.86228700  0.86228700  0.91207100  1.0
  S  S56  1  0.97904600  0.97904600  0.92156100  1.0
  S  S57  1  0.13649700  0.13649700  0.85747800  1.0
  S  S58  1  0.25225800  0.25225800  0.86565000  1.0
  S  S59  1  0.57805100  0.57805100  0.96463700  1.0
  S  S60  1  0.69397400  0.69397400  0.97685700  1.0

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