Na(Cu2Sb)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-8607 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Na(Cu2Sb)2

MP-ID

mp-8607

Elements

Sites

Density

6.5912

g/cm³

Volume

131.18

Å³

Cell a

8.7805

Cell b

8.7805

Cell c

8.7805

α Angle

27.93

β Angle

27.93

γ Angle

27.93

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

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
10.49	8.4327	100.0	(1,1,1)
21.07	4.2163	17.3	(2,2,2)
25.27	3.5250	21.2	(1,1,0)
28.11	3.1746	30.0	(2,1,1)
31.84	2.8109	4.2	(3,3,3)
34.84	2.5752	8.8	(2,2,3)
34.84	2.5752	17.5	(3,2,2)
37.54	2.3957	22.9	(3,3,2)
42.67	2.1191	82.4	(1,0,-1)
42.90	2.1082	1.5	(4,4,4)
43.44	2.0830	20.5	(3,3,4)
43.44	2.0830	40.9	(4,3,3)
44.06	2.0552	18.0	(2,1,0)
48.05	1.8934	11.6	(3,2,1)
50.23	1.8162	1.1	(0,0,2)
50.23	1.8162	2.2	(2,0,0)
51.88	1.7625	5.4	(2,2,0)
53.28	1.7193	2.3	(4,4,5)
53.28	1.7193	4.7	(5,4,4)
54.21	1.6921	1.7	(3,2,4)
54.21	1.6921	3.4	(4,3,2)
56.22	1.6363	2.0	(3,3,1)
56.22	1.6363	4.1	(3,1,3)
56.79	1.6212	1.9	(5,5,4)

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Energy Properties

Formation Energy/atom

-0.12032

eV/atom

Energy/atom

-14.17232

eV/atom

Energy above Hull

0.0079

eV/atom

Uncorrected Energy

-14.1723

eV/atom

Volume/atom

18.74

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

HEA

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.3217

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.999%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3629

smaller = more stable mixing

VEC

7.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.851

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Related Tasks

Related computation task IDs (5)

aaadmlbh aaaemcrg aaaeuscp aaaezqtp aaafdgmi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8607

Reference Citation

The crystal structure and related material properties of Na(Cu2Sb)2 were obtained from the Materials Project database (MP-ID: mp-8607, 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_Na(Cu2Sb)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.78053099
_cell_length_b   8.78053099
_cell_length_c   8.78053135
_cell_angle_alpha   27.93169004
_cell_angle_beta   27.93169004
_cell_angle_gamma   27.93168680
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na(Cu2Sb)2
_chemical_formula_sum   'Na1 Cu4 Sb2'
_cell_volume   131.18040258
_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  0.00000000  0.00000000  -0.00000000  1.0
  Cu  Cu1  1  0.14330156  0.14330156  0.14330156  1.0
  Cu  Cu2  1  0.85669844  0.85669844  0.85669844  1.0
  Cu  Cu3  1  0.45017114  0.45017114  0.45017114  1.0
  Cu  Cu4  1  0.54982886  0.54982886  0.54982886  1.0
  Sb  Sb5  1  0.24865233  0.24865233  0.24865233  1.0
  Sb  Sb6  1  0.75134767  0.75134767  0.75134767  1.0

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