ZnCuPt2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-971739 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

ZnCuPt2

MP-ID

mp-971739

Elements

Sites

Density

15.6840

g/cm³

Volume

54.96

Å³

Cell a

4.2677

Cell b

4.2677

Cell c

4.2677

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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 11)

2θ	d (Å)	I	hkl
29.60	3.0177	55.2	(1,1,0)
42.36	2.1339	100.0	(1,0,-1)
42.36	2.1338	100.0	(2,1,1)
52.52	1.7423	12.0	(2,0,0)
52.53	1.7423	4.0	(2,2,2)
61.45	1.5089	33.0	(2,2,0)
69.67	1.3496	10.9	(2,1,-1)
69.67	1.3496	10.9	(3,2,1)
77.48	1.2320	16.8	(2,-1,-1)
77.48	1.2320	33.5	(3,1,0)
77.48	1.2320	16.7	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.35990

eV/atom

Energy/atom

-4.73520

eV/atom

Energy above Hull

0.0024

eV/atom

Uncorrected Energy

-31.0957

eV/atom

Volume/atom

13.74

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

K_VRH

183.726

GPa

G_VRH

55.834

GPa

Young's Modulus E

152.095

GPa

Poisson Ratio ν

0.362

Pugh Ratio K/G

3.291

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

3.182

Lame λ

146.503

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.6023

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.354%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2675

smaller = more stable mixing

VEC

10.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.004

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnoxt aaadumte aaaemiok aaaetqep aaafcknm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-971739

Reference Citation

The crystal structure and related material properties of ZnCuPt2 were obtained from the Materials Project database (MP-ID: mp-971739, 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_ZnCuPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26765474
_cell_length_b   4.26765475
_cell_length_c   4.26765472
_cell_angle_alpha   60.00100921
_cell_angle_beta   60.00100894
_cell_angle_gamma   60.00100932
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCuPt2
_chemical_formula_sum   'Zn1 Cu1 Pt2'
_cell_volume   54.96203048
_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
  Zn  Zn0  1  0.74999924  0.74999924  0.74999924  1.0
  Cu  Cu1  1  0.25000083  0.25000083  0.25000083  1.0
  Pt  Pt2  1  -0.00000024  -0.00000024  -0.00000024  1.0
  Pt  Pt3  1  0.50000117  0.50000116  0.50000117  1.0

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