ZrCu2

Traditional Materials TRA

MP-ID: mp-1072655 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

ZrCu2

MP-ID

mp-1072655

Elements

Sites

Density

7.9521

g/cm³

Volume

91.18

Å³

Cell a

4.8327

Cell b

4.8327

Cell c

4.6075

α Angle

90.00

β Angle

90.00

γ Angle

122.08

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
29.18	3.0607	7.2	(1,0,-1,1)
37.24	2.4147	2.2	(2,-1,-1,0)
38.47	2.3400	31.0	(1,1,-2,0)
39.10	2.3038	33.9	(0,0,0,2)
42.26	2.1388	100.0	(2,-1,-1,1)
42.77	2.1142	2.4	(2,-2,0,0)
43.37	2.0864	5.6	(1,1,-2,1)
55.10	1.6668	1.3	(2,-1,-1,2)
56.02	1.6417	19.7	(1,1,-2,2)
58.87	1.5687	1.8	(3,-1,-2,0)
59.33	1.5577	1.8	(2,-2,0,2)
63.96	1.4556	1.1	(2,1,-3,1)
66.32	1.4095	5.5	(3,-3,0,0)
68.78	1.3649	2.6	(3,0,-3,0)
72.18	1.3087	14.1	(3,0,-3,1)
72.96	1.2967	1.9	(3,-1,-2,2)
73.01	1.2959	17.9	(2,-1,-1,3)
73.80	1.2840	1.0	(1,1,-2,3)
79.36	1.2074	5.6	(4,-2,-2,0)
79.76	1.2023	6.3	(3,-3,0,2)
82.07	1.1743	3.1	(3,0,-3,2)
82.43	1.1700	1.9	(2,2,-4,0)
82.61	1.1679	1.2	(4,-2,-2,1)
84.02	1.1519	3.3	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-0.11763

eV/atom

Energy/atom

-5.69966

eV/atom

Energy above Hull

0.0456

eV/atom

Uncorrected Energy

-14.9333

eV/atom

Volume/atom

15.20

Å³

c/a Ratio

0.9534

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.882

Family

Cu-based Alloy

Matrix Element

Cu · 0.667

Related Tasks

Related computation task IDs (5)

aaacjaxi aaadwejx aaaelzzz aaaesoni aaafbjiu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1072655

Reference Citation

The crystal structure and related material properties of ZrCu2 were obtained from the Materials Project database (MP-ID: mp-1072655, 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_ZrCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83264809
_cell_length_b   4.83264809
_cell_length_c   4.60751514
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   122.07901307
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu2
_chemical_formula_sum   'Zr2 Cu4'
_cell_volume   91.17647200
_cell_formula_units_Z   2
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  0.23396498  0.23396498  0.75000000  1.0
  Zr  Zr1  1  0.76603502  0.76603502  0.25000000  1.0
  Cu  Cu2  1  0.53396318  0.89571490  0.75000000  1.0
  Cu  Cu3  1  0.89571490  0.53396318  0.75000000  1.0
  Cu  Cu4  1  0.10428510  0.46603682  0.25000000  1.0
  Cu  Cu5  1  0.46603682  0.10428510  0.25000000  1.0

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