Zr(CuP)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8219 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Zr(CuP)2

MP-ID

mp-8219

Elements

Sites

Density

6.0577

g/cm³

Volume

76.83

Å³

Cell a

3.7972

Cell b

3.7972

Cell c

6.1526

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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
30.83	2.9002	100.0	(1,0,-1,1)
30.83	2.9002	50.0	(0,1,-1,1)
40.14	2.2465	37.3	(1,0,-1,2)
40.14	2.2465	74.6	(1,-1,0,2)
44.16	2.0509	20.5	(0,0,0,3)
47.91	1.8986	58.2	(2,-1,-1,0)
47.91	1.8986	29.1	(1,-2,1,0)
52.59	1.7402	20.7	(1,0,-1,3)
58.07	1.5885	7.8	(2,0,-2,1)
58.07	1.5885	15.6	(2,-2,0,1)
64.23	1.4501	8.6	(2,0,-2,2)
64.23	1.4501	17.3	(2,-2,0,2)
67.19	1.3933	8.4	(1,0,-1,4)
67.19	1.3933	4.2	(0,1,-1,4)
67.19	1.3932	21.7	(2,-1,-1,3)
67.19	1.3932	10.9	(1,-2,1,3)
73.88	1.2828	4.8	(2,0,-2,3)
73.88	1.2828	2.4	(0,2,-2,3)
77.58	1.2305	1.4	(0,0,0,5)
78.51	1.2183	6.1	(3,-1,-2,1)
78.51	1.2183	6.1	(3,-2,-1,1)
78.51	1.2183	6.1	(2,-3,1,1)
83.97	1.1525	12.0	(1,0,-1,5)
83.97	1.1524	4.0	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

-0.65830

eV/atom

Energy/atom

-6.17371

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.2537

eV/atom

Volume/atom

15.37

Å³

c/a Ratio

1.6203

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

127.405

GPa

G_VRH

64.320

GPa

Young's Modulus E

165.166

GPa

Poisson Ratio ν

0.284

Pugh Ratio K/G

1.981

Vickers Hardness Est.

7.271

GPa

Ductility

Brittle

Anisotropy

0.504

Lame λ

84.525

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.2581

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.363%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3140

smaller = more stable mixing

VEC

7.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.241

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.633

Family

Cu-rich Multi-Component

Matrix Element

Cu · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5040

Homogeneous Poisson ν

0.2840

Debye Temperature

434.9

Sound Velocity

3,632.4

m/s

Homogeneity

0.2840

Related Tasks

Related computation task IDs (5)

aaacivxm aaadsmpw aaaeguua aaaeuptb aaafwyjr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8219

Reference Citation

The crystal structure and related material properties of Zr(CuP)2 were obtained from the Materials Project database (MP-ID: mp-8219, 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_Zr(CuP)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79715426
_cell_length_b   3.79715361
_cell_length_c   6.15259226
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999674
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr(CuP)2
_chemical_formula_sum   'Zr1 Cu2 P2'
_cell_volume   76.82546339
_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
  Zr  Zr0  1  0.00000000  -0.00000000  -0.00000000  1.0
  Cu  Cu1  1  0.66666700  0.33333300  0.36111188  1.0
  Cu  Cu2  1  0.33333300  0.66666700  0.63888812  1.0
  P  P3  1  0.66666700  0.33333300  0.74782645  1.0
  P  P4  1  0.33333300  0.66666700  0.25217355  1.0

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