ZrCu5

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30603 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

ZrCu5

MP-ID

mp-30603

Elements

Sites

Density

8.5515

g/cm³

Volume

79.41

Å³

Cell a

4.8247

Cell b

4.8247

Cell c

4.8247

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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 24)

2θ	d (Å)	I	hkl
22.57	3.9393	3.6	(0,0,1)
22.57	3.9393	3.6	(1,0,0)
26.12	3.4116	3.6	(1,1,0)
37.27	2.4123	16.6	(1,1,2)
37.27	2.4123	33.3	(1,2,1)
37.27	2.4123	33.3	(1,0,-1)
37.27	2.4123	16.6	(1,-1,0)
44.02	2.0572	100.0	(2,1,2)
44.02	2.0572	50.0	(1,1,-1)
44.02	2.0572	50.0	(2,1,0)
44.02	2.0572	100.0	(2,0,1)
46.08	1.9697	52.1	(0,0,2)
46.08	1.9697	26.0	(0,2,0)
46.08	1.9697	26.0	(2,0,0)
53.74	1.7058	2.7	(2,2,0)
53.74	1.7058	5.3	(2,0,2)
67.22	1.3928	10.8	(3,2,3)
67.22	1.3928	5.4	(1,1,-2)
67.22	1.3928	2.7	(1,3,0)
67.22	1.3928	2.7	(3,1,0)
67.22	1.3928	5.4	(0,3,1)
67.22	1.3928	5.4	(2,-1,-1)
71.90	1.3131	10.5	(0,0,3)
71.90	1.3131	31.6	(3,3,1)

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Energy Properties

Formation Energy/atom

-0.11645

eV/atom

Energy/atom

-4.95708

eV/atom

Energy above Hull

0.0098

eV/atom

Uncorrected Energy

-12.9691

eV/atom

Volume/atom

13.24

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

136.626

GPa

G_VRH

60.974

GPa

Young's Modulus E

159.234

GPa

Poisson Ratio ν

0.306

Pugh Ratio K/G

2.241

Vickers Hardness Est.

5.618

GPa

Ductility

Brittle

Anisotropy

0.104

Lame λ

95.977

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.833

Element Family

N/A

Solute Fraction

0.167

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.916

Family

Cu-based Alloy

Matrix Element

Cu · 0.833

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1040

Homogeneous Poisson ν

0.3060

Debye Temperature

375.6

Sound Velocity

2,984.8

m/s

Homogeneity

0.3060

Related Tasks

Related computation task IDs (5)

aaacizss aaadsnod aaaemovw aaaeutok aaafdgoq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30603

Reference Citation

The crystal structure and related material properties of ZrCu5 were obtained from the Materials Project database (MP-ID: mp-30603, 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_ZrCu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82465578
_cell_length_b   4.82465605
_cell_length_c   4.82465908
_cell_angle_alpha   59.99997921
_cell_angle_beta   59.99997739
_cell_angle_gamma   59.99994395
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu5
_chemical_formula_sum   'Zr1 Cu5'
_cell_volume   79.41160942
_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  0.25000000  0.25000000  0.25000000  1.0
  Cu  Cu2  1  0.62411083  0.62411083  0.62411083  1.0
  Cu  Cu3  1  0.62411083  0.62411083  0.12766852  1.0
  Cu  Cu4  1  0.12766852  0.62411083  0.62411083  1.0
  Cu  Cu5  1  0.62411083  0.12766852  0.62411083  1.0

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