NaUCuSe3

High-Entropy Materials HEA

MP-ID: mp-3248348 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

NaUCuSe3

MP-ID

mp-3248348

Elements

Sites

Density

6.3749

g/cm³

Volume

292.49

Å³

Cell a

7.0359

Cell b

7.0359

Cell c

10.7187

α Angle

90.00

β Angle

90.00

γ Angle

146.55

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
13.14	6.7382	100.0	(1,-1,0)
15.53	5.7046	1.3	(1,-1,1)
16.54	5.3594	16.0	(0,0,2)
21.18	4.1944	12.8	(1,-1,2)
22.93	3.8784	10.3	(1,0,0)
24.41	3.6470	3.7	(1,0,1)
24.41	3.6470	3.7	(0,1,1)
26.46	3.3691	3.4	(2,-2,0)
27.76	3.2141	1.2	(2,-2,1)
28.27	3.1566	16.2	(1,-1,3)
28.41	3.1420	20.6	(1,0,2)
29.70	3.0079	34.1	(2,-1,0)
30.88	2.8960	20.5	(2,-1,1)
31.36	2.8523	2.3	(2,-2,2)
33.44	2.6797	17.7	(0,0,4)
34.12	2.6278	4.4	(1,0,3)
34.18	2.6230	67.8	(2,-1,2)
36.07	2.4900	22.1	(1,-1,4)
39.15	2.3010	1.0	(2,-1,3)
40.15	2.2461	4.3	(3,-3,0)
40.19	2.2438	5.8	(3,-2,0)
40.94	2.2046	20.1	(1,0,4)
43.13	2.0972	12.8	(2,-2,4)
43.70	2.0715	14.5	(3,-3,2)

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Energy Properties

Formation Energy/atom

-1.25255

eV/atom

Energy/atom

-24.13383

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.1338

eV/atom

Volume/atom

24.37

Å³

c/a Ratio

1.5234

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013680

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

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

2.3481

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.491%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6382

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.385

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvgm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248348

Reference Citation

The crystal structure and related material properties of NaUCuSe3 were obtained from the Materials Project database (MP-ID: mp-3248348, 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_NaUCuSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03585436
_cell_length_b   7.03585404
_cell_length_c   10.71873185
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.54845020
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaUCuSe3
_chemical_formula_sum   'Na2 U2 Cu2 Se6'
_cell_volume   292.49012469
_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
  Na  Na0  1  0.24517652  0.75482348  0.75000000  1.0
  Na  Na1  1  0.75482348  0.24517652  0.25000000  1.0
  U  U2  1  0.00000000  0.00000000  0.50000000  1.0
  U  U3  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu4  1  0.52727530  0.47272470  0.75000000  1.0
  Cu  Cu5  1  0.47272470  0.52727530  0.25000000  1.0
  Se  Se6  1  0.07867001  0.92132999  0.25000000  1.0
  Se  Se7  1  0.63679993  0.36320007  0.92791932  1.0
  Se  Se8  1  0.92132999  0.07867001  0.75000000  1.0
  Se  Se9  1  0.63679993  0.36320007  0.57208068  1.0
  Se  Se10  1  0.36320007  0.63679993  0.07208068  1.0
  Se  Se11  1  0.36320007  0.63679993  0.42791932  1.0

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