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ZrCo3B2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-618324 · Space group: R-3m (#166)

Basic Information

Formula
ZrCo3B2
MP-ID
mp-618324
Elements
3
Sites
18
Density
7.9801
g/cm³
Volume
180.81
ų
Cell a
5.6745
Å
Cell b
5.6744
Å
Cell c
5.6744
Å
α Angle
94.64
°
β Angle
94.64
°
γ Angle
94.64
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
21.30 4.1715 4.2 (1,0,-1)
21.30 4.1715 4.2 (1,-1,0)
21.30 4.1714 4.2 (0,1,-1)
29.79 2.9996 14.0 (1,1,1)
31.77 2.8170 2.9 (2,0,0)
31.77 2.8170 2.8 (0,0,2)
31.77 2.8169 2.8 (0,2,0)
36.91 2.4354 43.1 (0,1,2)
36.91 2.4354 43.1 (0,2,1)
36.91 2.4353 43.1 (2,1,0)
36.91 2.4353 43.1 (2,0,1)
36.91 2.4353 43.1 (1,0,2)
36.91 2.4353 43.1 (1,2,0)
37.34 2.4084 3.9 (2,-1,-1)
37.34 2.4084 3.9 (1,1,-2)
37.34 2.4084 3.9 (1,-2,1)
43.38 2.0858 100.0 (2,0,-2)
43.38 2.0857 100.0 (2,-2,0)
43.38 2.0857 100.0 (0,2,-2)
47.62 1.9097 8.5 (0,2,2)
47.62 1.9097 8.5 (2,2,0)
47.62 1.9097 8.5 (2,0,2)
48.47 1.8780 24.3 (1,-2,-2)
48.47 1.8780 25.0 (3,0,0)
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Energy Properties

Formation Energy/atom
-0.49222
eV/atom
Energy/atom
-13.34976
eV/atom
Energy above Hull
0.0411
eV/atom
Uncorrected Energy
-13.3498
eV/atom
Volume/atom
10.05
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.333

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
0.2818
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.183%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2398
smaller = more stable mixing
VEC
6.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-60.333
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.656
Family
Co-based Alloy
Matrix Element
Co · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-618324
Reference Citation

The crystal structure and related material properties of ZrCo3B2 were obtained from the Materials Project database (MP-ID: mp-618324, 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_ZrCo3B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67446578
_cell_length_b   5.67437524
_cell_length_c   5.67441527
_cell_angle_alpha   94.63603242
_cell_angle_beta   94.63827005
_cell_angle_gamma   94.63753647
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCo3B2
_chemical_formula_sum   'Zr3 Co9 B6'
_cell_volume   180.81297984
_cell_formula_units_Z   3
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  0.32971164  0.32969827  0.32970006  1.0
  Zr  Zr1  1  0.67029056  0.67029808  0.67030126  1.0
  Zr  Zr2  1  0.99999399  0.99998815  0.00001608  1.0
  Co  Co3  1  0.69345768  0.69340335  0.19567830  1.0
  Co  Co4  1  0.30652043  0.30658211  0.80432535  1.0
  Co  Co5  1  0.30654216  0.80432635  0.30658341  1.0
  Co  Co6  1  0.19568970  0.69342530  0.69342990  1.0
  Co  Co7  1  0.69346690  0.19567912  0.69341753  1.0
  Co  Co8  1  0.00001070  -0.00000192  0.49999470  1.0
  Co  Co9  1  0.80431613  0.30658687  0.30655168  1.0
  Co  Co10  1  -0.00000010  0.49999997  0.00000812  1.0
  Co  Co11  1  0.49999294  -0.00000463  0.00001036  1.0
  B  B12  1  0.37499748  0.62497807  -0.00002160  1.0
  B  B13  1  -0.00000254  0.62499708  0.37500042  1.0
  B  B14  1  0.00000300  0.37501253  0.62499365  1.0
  B  B15  1  0.62499157  0.37501726  0.00000888  1.0
  B  B16  1  0.62500385  0.00001845  0.37501973  1.0
  B  B17  1  0.37501289  -0.00000544  0.62498416  1.0
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