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
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 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) |
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.
-
GPa
Ductility
Ductile
Anisotropy
0.172
Lame λ
62.085
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.333
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
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
3D Crystal Structure Rendering
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
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
