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Zr2Cu

Traditional Materials TRA

MP-ID: mp-583800 · Space group: Fd-3m (#227)

Basic Information

Formula
Zr2Cu
MP-ID
mp-583800
Elements
2
Sites
24
Density
7.0536
g/cm³
Volume
463.29
ų
Cell a
8.6854
Å
Cell b
8.6854
Å
Cell c
8.6854
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fd-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.48 7.0916 3.2 (1,0,0)
24.03 3.7035 1.0 (1,1,-1)
31.75 2.8179 27.0 (2,0,-1)
35.81 2.5073 16.3 (2,-1,-1)
35.81 2.5073 32.5 (3,1,0)
38.07 2.3639 33.0 (1,-2,-2)
38.07 2.3639 100.0 (3,0,0)
41.59 2.1714 21.0 (2,4,2)
41.59 2.1714 10.5 (4,2,2)
43.59 2.0762 1.9 (2,-1,-2)
43.59 2.0762 3.8 (3,1,-1)
44.24 2.0472 6.2 (3,0,-1)
44.24 2.0472 3.1 (4,1,1)
49.21 1.8517 2.4 (2,-2,-2)
49.21 1.8517 4.8 (4,2,0)
51.55 1.7729 3.9 (4,0,0)
53.26 1.7200 2.1 (4,3,0)
57.64 1.5991 2.2 (4,0,-1)
57.64 1.5991 1.9 (4,2,-1)
60.28 1.5354 1.1 (4,4,0)
61.83 1.5006 2.8 (3,-2,-2)
61.83 1.5006 5.5 (5,2,0)
64.36 1.4476 6.9 (2,-3,-3)
64.36 1.4476 16.9 (3,6,3)
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Energy Properties

Formation Energy/atom
-0.06902
eV/atom
Energy/atom
-7.13389
eV/atom
Energy above Hull
0.0651
eV/atom
Uncorrected Energy
-18.8507
eV/atom
Volume/atom
19.30
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
5.6080
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.012100
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.869
Family
Zr-based Alloy
Matrix Element
Zr · 0.667

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-583800
Reference Citation

The crystal structure and related material properties of Zr2Cu were obtained from the Materials Project database (MP-ID: mp-583800, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Zr2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.68538822
_cell_length_b   8.68538988
_cell_length_c   8.68538987
_cell_angle_alpha   59.99998737
_cell_angle_beta   60.00000636
_cell_angle_gamma   60.00000627
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Cu
_chemical_formula_sum   'Zr16 Cu8'
_cell_volume   463.28994377
_cell_formula_units_Z   8
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  0.93528870  0.56471130  0.56471130  1.0
  Zr  Zr1  1  0.93528875  0.56471125  0.93528875  1.0
  Zr  Zr2  1  0.68528870  0.31471130  0.31471130  1.0
  Zr  Zr3  1  0.31471130  0.31471130  0.68528870  1.0
  Zr  Zr4  1  0.31471130  0.68528870  0.68528870  1.0
  Zr  Zr5  1  0.56471130  0.56471130  0.93528870  1.0
  Zr  Zr6  1  0.56471130  0.93528870  0.93528870  1.0
  Zr  Zr7  1  0.12500000  0.12500000  0.12500000  1.0
  Zr  Zr8  1  0.93528870  0.93528870  0.56471130  1.0
  Zr  Zr9  1  0.31471125  0.68528875  0.31471125  1.0
  Zr  Zr10  1  0.56471125  0.93528875  0.56471125  1.0
  Zr  Zr11  1  0.68528875  0.31471125  0.68528875  1.0
  Zr  Zr12  1  0.68528870  0.68528870  0.31471130  1.0
  Zr  Zr13  1  0.12500000  0.62500000  0.12500000  1.0
  Zr  Zr14  1  0.12500000  0.12500000  0.62500000  1.0
  Zr  Zr15  1  0.62500000  0.12500000  0.12500000  1.0
  Cu  Cu16  1  0.99892984  0.33369057  0.33369030  1.0
  Cu  Cu17  1  0.33369057  0.99892984  0.33369028  1.0
  Cu  Cu18  1  0.91630972  0.91630970  0.91630943  1.0
  Cu  Cu19  1  0.25107016  0.91630943  0.91630970  1.0
  Cu  Cu20  1  0.91630943  0.25107016  0.91630972  1.0
  Cu  Cu21  1  0.91630970  0.91630972  0.25107016  1.0
  Cu  Cu22  1  0.33369030  0.33369028  0.99892984  1.0
  Cu  Cu23  1  0.33369028  0.33369030  0.33369057  1.0
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