NaSc(Cu2P)4

High-Entropy Materials HEA

MP-ID: mp-3293856 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

NaSc(Cu2P)4

MP-ID

mp-3293856

Elements

Sites

Density

6.1280

g/cm³

Volume

189.74

Å³

Cell a

7.1448

Cell b

7.1448

Cell c

3.7177

α Angle

90.00

β Angle

90.00

γ Angle

88.74

Space Group

Cmmm

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
12.39	7.1431	8.6	(1,0,0)
17.36	5.1073	60.8	(1,1,0)
17.75	4.9964	55.2	(1,-1,0)
24.93	3.5716	3.4	(2,0,0)
27.04	3.2978	8.1	(1,0,1)
28.18	3.1668	3.5	(2,-1,0)
29.72	3.0057	21.6	(1,1,1)
29.96	2.9826	12.1	(1,-1,1)
36.91	2.4352	90.0	(2,1,1)
37.30	2.4108	100.0	(2,-1,1)
39.64	2.2739	49.4	(3,1,0)
40.18	2.2441	40.4	(3,-1,0)
42.97	2.1049	69.3	(2,2,1)
43.65	2.0735	87.7	(2,-2,1)
45.22	2.0051	13.6	(3,0,1)
45.31	2.0015	18.2	(3,2,0)
46.29	1.9614	9.1	(3,-2,0)
46.83	1.9398	84.3	(3,1,1)
47.31	1.9212	30.0	(3,-1,1)
47.31	1.9212	30.0	(1,-3,1)
49.00	1.8589	75.1	(0,0,2)
51.15	1.7858	4.9	(4,0,0)
51.88	1.7624	7.4	(3,2,1)
52.38	1.7468	6.7	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.40941

eV/atom

Energy/atom

-10.24836

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.2484

eV/atom

Volume/atom

13.55

Å³

c/a Ratio

0.5203

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Cu · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

0.2623

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.709%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3338

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.188

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkou

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293856

Reference Citation

The crystal structure and related material properties of NaSc(Cu2P)4 were obtained from the Materials Project database (MP-ID: mp-3293856, 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_NaSc(Cu2P)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14483334
_cell_length_b   7.14483324
_cell_length_c   3.71772150
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   88.74138916
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSc(Cu2P)4
_chemical_formula_sum   'Na1 Sc1 Cu8 P4'
_cell_volume   189.73884869
_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
  Na  Na0  1  0.50000000  0.50000000  0.50000000  1.0
  Sc  Sc1  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu2  1  0.66536203  0.91640823  0.50000000  1.0
  Cu  Cu3  1  0.16394191  0.58450229  0.00000000  1.0
  Cu  Cu4  1  0.41549771  0.83605809  0.00000000  1.0
  Cu  Cu5  1  0.91640823  0.66536203  0.50000000  1.0
  Cu  Cu6  1  0.83605809  0.41549771  0.00000000  1.0
  Cu  Cu7  1  0.58450229  0.16394191  0.00000000  1.0
  Cu  Cu8  1  0.08359177  0.33463797  0.50000000  1.0
  Cu  Cu9  1  0.33463797  0.08359177  0.50000000  1.0
  P  P10  1  0.27349792  0.27349792  0.00000000  1.0
  P  P11  1  0.72650208  0.72650208  0.00000000  1.0
  P  P12  1  0.78925446  0.21074554  0.50000000  1.0
  P  P13  1  0.21074554  0.78925446  0.50000000  1.0

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