KPaCuSe3

高熵材料 HEA

MP-ID: mp-3251337 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

KPaCuSe3

MP-ID

mp-3251337

Elements

Sites

Density

5.8479

g/cm³

Volume

324.02

Å³

Cell a

7.6526

Cell b

7.6526

Cell c

10.7740

α Angle

90.00

β Angle

90.00

γ Angle

149.10

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
12.00	7.3761	100.0	(1,-1,0)
14.55	6.0864	1.6	(1,-1,1)
16.46	5.3870	10.9	(0,0,2)
20.41	4.3503	14.8	(1,-1,2)
22.63	3.9300	7.5	(1,0,0)
24.11	3.6920	2.6	(1,0,1)
24.13	3.6881	5.0	(2,-2,0)
27.63	3.2290	11.9	(1,-1,3)
28.11	3.1749	13.9	(1,0,2)
28.44	3.1387	15.5	(1,-2,0)
28.44	3.1387	15.5	(2,-1,0)
29.65	3.0134	23.3	(2,-1,1)
33.03	2.7120	24.3	(1,-2,2)
33.03	2.7120	24.3	(2,-1,2)
33.26	2.6935	16.8	(0,0,4)
33.81	2.6511	4.3	(1,0,3)
35.48	2.5301	16.4	(1,-1,4)
36.55	2.4587	2.1	(3,-3,0)
37.63	2.3903	9.4	(3,-2,0)
40.32	2.2367	12.5	(3,-3,2)
40.61	2.2218	14.5	(1,0,4)
41.32	2.1849	32.9	(3,-2,2)
41.52	2.1752	12.0	(2,-2,4)
43.77	2.0684	1.1	(1,-1,5)

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Energy Properties

Formation Energy/atom

-1.36995

eV/atom

Energy/atom

-24.14591

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.1459

eV/atom

Volume/atom

27.00

Å³

c/a Ratio

1.4079

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

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

27.829%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6528

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)

aaahczrl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251337

Reference Citation

The crystal structure and related material properties of KPaCuSe3 were obtained from the Materials Project database (MP-ID: mp-3251337, 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

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Raw CIF Data

# generated using pymatgen
data_KPaCuSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.65263579
_cell_length_b   7.65263616
_cell_length_c   10.77403386
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   149.09986544
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPaCuSe3
_chemical_formula_sum   'K2 Pa2 Cu2 Se6'
_cell_volume   324.02422903
_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
  K  K0  1  0.25219316  0.74780684  0.75000000  1.0
  K  K1  1  0.74780684  0.25219316  0.25000000  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  0.53198375  0.46801625  0.75000000  1.0
  Cu  Cu5  1  0.46801625  0.53198375  0.25000000  1.0
  Se  Se6  1  0.62749445  0.37250555  0.93308628  1.0
  Se  Se7  1  0.06681121  0.93318879  0.25000000  1.0
  Se  Se8  1  0.37250555  0.62749445  0.43308628  1.0
  Se  Se9  1  0.37250555  0.62749445  0.06691372  1.0
  Se  Se10  1  0.62749445  0.37250555  0.56691372  1.0
  Se  Se11  1  0.93318879  0.06681121  0.75000000  1.0

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