Na5Hf3(Cu4As3)4

高熵材料 HEA

MP-ID: mp-3295190 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Na5Hf3(Cu4As3)4

MP-ID

mp-3295190

Elements

Sites

Density

7.2905

g/cm³

Volume

584.50

Å³

Cell a

13.0636

Cell b

13.0636

Cell c

3.9548

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
7.81	11.3134	26.2	(1,0,-1,0)
13.56	6.5318	85.0	(2,-1,-1,0)
15.67	5.6567	8.8	(2,-2,0,0)
15.67	5.6567	17.5	(2,0,-2,0)
20.77	4.2761	6.9	(3,-1,-2,0)
22.48	3.9548	5.7	(0,0,0,1)
23.83	3.7333	10.7	(1,0,-1,1)
26.34	3.3830	11.4	(2,-1,-1,1)
27.31	3.2659	4.8	(4,-2,-2,0)
27.52	3.2412	12.9	(2,0,-2,1)
28.45	3.1378	13.1	(4,-1,-3,0)
30.80	2.9034	3.2	(3,-1,-2,1)
32.82	2.7292	6.8	(3,0,-3,1)
32.82	2.7292	3.4	(0,3,-3,1)
34.56	2.5955	3.5	(5,-2,-3,0)
35.65	2.5182	82.6	(4,-2,-2,1)
36.39	2.4688	8.1	(5,-1,-4,0)
36.56	2.4581	100.0	(4,-1,-3,1)
39.16	2.3006	1.2	(4,0,-4,1)
39.84	2.2627	17.0	(5,0,-5,0)
41.47	2.1773	10.0	(6,-3,-3,0)
41.62	2.1699	1.9	(5,-2,-3,1)
42.27	2.1380	5.9	(6,-2,-4,0)
42.27	2.1380	5.9	(4,2,-6,0)

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Energy Properties

Formation Energy/atom

-0.41897

eV/atom

Energy/atom

-14.39992

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.3999

eV/atom

Volume/atom

16.24

Å³

c/a Ratio

0.3027

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.444

Element Family

3d-TM

Solute Fraction

0.556

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2079

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0422

J/mol·K

Ω Parameter

1.0945

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.681%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4224

smaller = more stable mixing

VEC

6.361

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.260

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8713

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmoc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295190

Reference Citation

The crystal structure and related material properties of Na5Hf3(Cu4As3)4 were obtained from the Materials Project database (MP-ID: mp-3295190, 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_Na5Hf3(Cu4As3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.06363907
_cell_length_b   13.06363842
_cell_length_c   3.95479077
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000412
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na5Hf3(Cu4As3)4
_chemical_formula_sum   'Na5 Hf3 Cu16 As12'
_cell_volume   584.49721989
_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  0.18466121  0.18466121  0.50000000  1.0
  Na  Na1  1  0.81533879  0.00000000  0.50000000  1.0
  Na  Na2  1  0.00000000  0.81533879  0.50000000  1.0
  Na  Na3  1  0.33333300  0.66666700  0.00000000  1.0
  Na  Na4  1  0.66666700  0.33333300  0.00000000  1.0
  Hf  Hf5  1  0.56846876  0.56846876  0.00000000  1.0
  Hf  Hf6  1  0.43153124  1.00000000  0.00000000  1.0
  Hf  Hf7  1  1.00000000  0.43153124  0.00000000  1.0
  Cu  Cu8  1  0.72282811  0.72282811  0.50000000  1.0
  Cu  Cu9  1  0.27717189  0.00000000  0.50000000  1.0
  Cu  Cu10  1  0.00000000  0.27717189  0.50000000  1.0
  Cu  Cu11  1  0.18187785  0.37180956  0.00000000  1.0
  Cu  Cu12  1  0.62819044  0.81006829  0.00000000  1.0
  Cu  Cu13  1  0.18993171  0.81812215  0.00000000  1.0
  Cu  Cu14  1  0.81006829  0.62819044  0.00000000  1.0
  Cu  Cu15  1  0.81812215  0.18993171  0.00000000  1.0
  Cu  Cu16  1  0.37180956  0.18187785  0.00000000  1.0
  Cu  Cu17  1  0.35869524  0.48038989  0.50000000  1.0
  Cu  Cu18  1  0.51961011  0.87830536  0.50000000  1.0
  Cu  Cu19  1  0.12169464  0.64130476  0.50000000  1.0
  Cu  Cu20  1  0.87830536  0.51961011  0.50000000  1.0
  Cu  Cu21  1  0.64130476  0.12169464  0.50000000  1.0
  Cu  Cu22  1  0.48038989  0.35869524  0.50000000  1.0
  Cu  Cu23  1  0.00000000  0.00000000  0.00000000  1.0
  As  As24  1  0.82283133  0.82283133  0.00000000  1.0
  As  As25  1  0.17716867  0.00000000  0.00000000  1.0
  As  As26  1  0.00000000  0.17716867  0.00000000  1.0
  As  As27  1  0.16987773  0.48522022  0.50000000  1.0
  As  As28  1  0.51477978  0.68465751  0.50000000  1.0
  As  As29  1  0.31534249  0.83012227  0.50000000  1.0
  As  As30  1  0.68465751  0.51477978  0.50000000  1.0
  As  As31  1  0.83012227  0.31534249  0.50000000  1.0
  As  As32  1  0.48522022  0.16987773  0.50000000  1.0
  As  As33  1  0.36401254  0.36401254  0.00000000  1.0
  As  As34  1  0.63598746  1.00000000  0.00000000  1.0
  As  As35  1  1.00000000  0.63598746  0.00000000  1.0

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