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ZrBeSi

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10200 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ZrBeSi
MP-ID
mp-10200
Elements
3
Sites
6
Density
4.8839
g/cm³
Volume
87.26
ų
Cell a
3.7307
Å
Cell b
3.7307
Å
Cell c
7.2394
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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
24.59 3.6197 20.1 (0,0,0,2)
27.61 3.2309 26.3 (1,-1,0,0)
27.61 3.2309 52.7 (1,0,-1,0)
30.29 2.9504 5.6 (1,0,-1,1)
30.29 2.9504 2.8 (0,1,-1,1)
37.31 2.4104 100.0 (1,0,-1,2)
37.31 2.4104 50.0 (0,1,-1,2)
47.00 1.9334 2.4 (1,0,-1,3)
48.82 1.8653 15.1 (2,-1,-1,0)
48.82 1.8653 15.1 (1,-2,1,0)
48.82 1.8653 15.1 (1,1,-2,0)
50.42 1.8099 13.6 (0,0,0,4)
55.41 1.6581 4.4 (2,-1,-1,2)
55.41 1.6581 4.4 (1,-2,1,2)
55.41 1.6581 4.4 (1,1,-2,2)
57.01 1.6154 3.3 (2,-2,0,0)
57.01 1.6154 3.3 (2,0,-2,0)
57.01 1.6154 3.3 (0,2,-2,0)
58.45 1.5790 18.6 (1,0,-1,4)
63.01 1.4752 10.3 (2,-2,0,2)
63.01 1.4752 10.3 (2,0,-2,2)
63.01 1.4752 10.3 (0,2,-2,2)
72.81 1.2989 8.9 (2,-1,-1,4)
72.81 1.2989 8.9 (1,-2,1,4)
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Energy Properties

Formation Energy/atom
-0.72252
eV/atom
Energy/atom
-6.62667
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.7395
eV/atom
Volume/atom
14.54
ų
c/a Ratio
1.9405

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

KVRH
138.583
GPa
GVRH
114.747
GPa
Young's Modulus E
269.781
GPa
Poisson Ratio ν
0.176
Pugh Ratio K/G
1.208
Vickers Hardness Est.
22.708
GPa
Ductility
Ductile
Anisotropy
0.172
Lame λ
62.085
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.333

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.3846
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.616%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2337
smaller = more stable mixing
VEC
3.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-42.551
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.595
Family
Zr-rich Multi-Component
Matrix Element
Zr · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1720
Homogeneous Poisson ν
0.1760
Debye Temperature
650.8
K
Sound Velocity
5,337.4
m/s
Homogeneity
0.1760

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-10200
Reference Citation

The crystal structure and related material properties of ZrBeSi were obtained from the Materials Project database (MP-ID: mp-10200, 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_ZrBeSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73068321
_cell_length_b   3.73068224
_cell_length_c   7.23938961
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001757
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBeSi
_chemical_formula_sum   'Zr2 Be2 Si2'
_cell_volume   87.25878008
_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  -0.00000000  0.00000000  0.50000000  1.0
  Zr  Zr1  1  -0.00000000  0.00000000  0.00000000  1.0
  Be  Be2  1  0.66666700  0.33333300  0.75000000  1.0
  Be  Be3  1  0.33333300  0.66666700  0.25000000  1.0
  Si  Si4  1  0.66666700  0.33333300  0.25000000  1.0
  Si  Si5  1  0.33333300  0.66666700  0.75000000  1.0
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