Navigation

HEAS Data Platform · Materials Science Database

Zr6CuBi2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078729 · Space group: P-62m (#189)

Basic Information

Formula
Zr6CuBi2
MP-ID
mp-1078729
Elements
3
Sites
9
Density
8.4411
g/cm³
Volume
202.40
ų
Cell a
7.8341
Å
Cell b
7.8341
Å
Cell c
3.8080
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
Yes
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
13.05 6.7845 8.7 (1,0,-1,0)
22.70 3.9170 21.8 (2,-1,-1,0)
22.70 3.9170 10.9 (1,-2,1,0)
23.36 3.8080 15.3 (0,0,0,1)
26.27 3.3923 2.2 (2,0,-2,0)
26.85 3.3207 2.3 (1,0,-1,1)
26.85 3.3207 4.7 (1,-1,0,1)
32.80 2.7304 100.0 (2,-1,-1,1)
34.99 2.5643 31.7 (3,-1,-2,0)
34.99 2.5643 15.9 (2,-3,1,0)
35.44 2.5330 70.7 (2,0,-2,1)
39.86 2.2615 49.0 (3,0,-3,0)
42.50 2.1270 47.7 (3,-1,-2,1)
46.36 1.9585 7.1 (4,-2,-2,0)
46.36 1.9585 3.6 (2,-4,2,0)
46.72 1.9445 2.3 (3,0,-3,1)
46.72 1.9445 4.6 (3,-3,0,1)
47.77 1.9040 21.4 (0,0,0,2)
48.37 1.8817 2.2 (4,-1,-3,0)
48.37 1.8817 4.4 (4,-3,-1,0)
52.54 1.7417 8.3 (4,-2,-2,1)
53.51 1.7124 7.2 (2,-1,-1,2)
54.39 1.6870 2.9 (4,-1,-3,1)
54.39 1.6870 5.8 (4,-3,-1,1)
Get direct link

Energy Properties

Formation Energy/atom
-0.29170
eV/atom
Energy/atom
-7.31009
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.7353
eV/atom
Volume/atom
22.49
ų
c/a Ratio
0.4861

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.6804
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.003360
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
4d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8487
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0560
J/mol·K
Ω Parameter
0.8351
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.428%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3081
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.284
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
1
Phase Tendency
SS

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.797
Family
Zr-based Alloy
Matrix Element
Zr · 0.667

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1078729
Reference Citation

The crystal structure and related material properties of Zr6CuBi2 were obtained from the Materials Project database (MP-ID: mp-1078729, 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_Zr6CuBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.83408747
_cell_length_b   7.83408657
_cell_length_c   3.80799414
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999545
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr6CuBi2
_chemical_formula_sum   'Zr6 Cu1 Bi2'
_cell_volume   202.39682981
_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  0.39475256  0.39475256  0.50000000  1.0
  Zr  Zr1  1  0.60524744  -0.00000000  0.50000000  1.0
  Zr  Zr2  1  -0.00000000  0.60524844  0.50000000  1.0
  Zr  Zr3  1  0.76284901  0.76284901  0.00000000  1.0
  Zr  Zr4  1  0.23715099  0.00000000  0.00000000  1.0
  Zr  Zr5  1  0.00000000  0.23714999  -0.00000000  1.0
  Cu  Cu6  1  0.00000000  -0.00000000  0.50000000  1.0
  Bi  Bi7  1  0.66666700  0.33333300  0.00000000  1.0
  Bi  Bi8  1  0.33333300  0.66666700  0.00000000  1.0
Get direct link