CsPaCuTe3

High-Entropy Materials HEA

MP-ID: mp-3247902 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

CsPaCuTe3

MP-ID

mp-3247902

Elements

Sites

Density

6.2106

g/cm³

Volume

433.30

Å³

Cell a

8.9403

Cell b

8.9403

Cell c

11.5043

α Angle

90.00

β Angle

90.00

γ Angle

151.89

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
10.20	8.6725	100.0	(1,-1,0)
12.78	6.9252	1.6	(1,-1,1)
15.40	5.7521	2.5	(0,0,2)
18.51	4.7936	34.0	(1,-1,2)
20.48	4.3363	8.0	(2,-2,0)
21.09	4.2128	3.8	(1,0,0)
25.40	3.5072	33.1	(1,-1,3)
25.65	3.4724	51.8	(2,-1,0)
25.73	3.4626	5.9	(2,-2,2)
26.22	3.3988	2.2	(1,0,2)
26.82	3.3243	80.6	(2,-1,1)
30.06	2.9727	49.0	(2,-1,2)
31.10	2.8761	30.2	(0,0,4)
31.13	2.8726	1.9	(2,-2,3)
31.55	2.8359	21.8	(1,0,3)
31.92	2.8037	4.7	(3,-3,1)
32.81	2.7299	11.6	(1,-1,4)
33.05	2.7105	19.7	(3,-2,0)
34.73	2.5830	21.2	(3,-3,2)
34.86	2.5740	2.9	(2,-1,3)
36.65	2.4519	30.4	(2,-3,2)
36.65	2.4519	30.4	(3,-2,2)
37.53	2.3968	23.9	(2,-2,4)
37.88	2.3753	20.1	(1,0,4)

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Energy Properties

Formation Energy/atom

-1.02031

eV/atom

Energy/atom

-32.53080

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.5308

eV/atom

Volume/atom

36.11

Å³

c/a Ratio

1.2868

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 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

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.711%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4786

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcupi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247902

Reference Citation

The crystal structure and related material properties of CsPaCuTe3 were obtained from the Materials Project database (MP-ID: mp-3247902, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_CsPaCuTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.94025407
_cell_length_b   8.94025434
_cell_length_c   11.50427816
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   151.88635440
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsPaCuTe3
_chemical_formula_sum   'Cs2 Pa2 Cu2 Te6'
_cell_volume   433.29594659
_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
  Cs  Cs0  1  0.74456438  0.25543762  0.25000000  1.0
  Cs  Cs1  1  0.25543762  0.74456438  0.75000000  1.0
  Pa  Pa2  1  0.00000000  0.00000000  0.00000000  1.0
  Pa  Pa3  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu4  1  0.47006076  0.52994224  0.25000000  1.0
  Cu  Cu5  1  0.52994224  0.47006076  0.75000000  1.0
  Te  Te6  1  0.38127416  0.61872784  0.06540648  1.0
  Te  Te7  1  0.06044376  0.93955924  0.25000000  1.0
  Te  Te8  1  0.38127416  0.61872784  0.43459352  1.0
  Te  Te9  1  0.61872784  0.38127416  0.56540648  1.0
  Te  Te10  1  0.93955924  0.06044376  0.75000000  1.0
  Te  Te11  1  0.61872784  0.38127416  0.93459352  1.0

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