Zr4BeNb6Si7
High-Entropy Materials HEAMP-ID: mp-3292356 · Space group: P2_1 (#4)
Basic Information
Formula
Zr4BeNb6Si7
MP-ID
mp-3292356
Elements
4
Sites
36
Density
6.2743
g/cm³
Volume
597.04
ų
Cell a
6.8738
Å
Cell b
6.8642
Å
Cell c
12.6537
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
89.86
°
Space Group
P2_1
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 14.67 | 6.0401 | 5.9 | (1,0,1) |
| 14.68 | 6.0336 | 2.6 | (0,1,1) |
| 18.24 | 4.8631 | 1.6 | (1,1,0) |
| 18.29 | 4.8512 | 3.4 | (1,-1,0) |
| 19.06 | 4.6551 | 2.2 | (1,0,2) |
| 23.07 | 3.8557 | 4.3 | (1,1,2) |
| 23.10 | 3.8497 | 5.5 | (1,-1,2) |
| 25.92 | 3.4369 | 1.3 | (2,0,0) |
| 25.96 | 3.4321 | 3.1 | (0,2,0) |
| 26.88 | 3.3167 | 11.6 | (2,0,1) |
| 26.92 | 3.3124 | 11.1 | (0,2,1) |
| 28.00 | 3.1864 | 29.0 | (1,1,3) |
| 28.03 | 3.1830 | 32.3 | (1,-1,3) |
| 29.05 | 3.0736 | 2.4 | (1,2,0) |
| 29.58 | 3.0201 | 34.4 | (2,0,2) |
| 29.61 | 3.0168 | 34.6 | (0,2,2) |
| 29.89 | 2.9891 | 14.3 | (2,1,1) |
| 29.92 | 2.9868 | 12.1 | (1,2,1) |
| 29.95 | 2.9836 | 14.1 | (2,-1,1) |
| 29.97 | 2.9813 | 14.6 | (1,-2,1) |
| 31.12 | 2.8737 | 13.4 | (1,0,4) |
| 31.13 | 2.8730 | 11.9 | (0,1,4) |
| 32.36 | 2.7665 | 6.7 | (2,1,2) |
| 32.38 | 2.7646 | 5.9 | (1,2,2) |
Energy Properties
Formation Energy/atom
-0.86827
eV/atom
Energy/atom
-17.82149
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.8215
eV/atom
Volume/atom
16.58
ų
c/a Ratio
1.8409
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0103
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.389
Element Family
Metalloid-Nonmetal
Solute Fraction
0.611
Interstitial Fraction
0.389
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2283
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.2122
J/mol·K
Ω Parameter
0.4326
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.438%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2196
smaller = more stable mixing
VEC
4.222
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-50.338
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8860
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292356
Reference Citation
The crystal structure and related material properties of Zr4BeNb6Si7 were obtained from the Materials Project database (MP-ID: mp-3292356, 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…
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Raw CIF Data
# generated using pymatgen
data_Zr4BeNb6Si7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87380938
_cell_length_b 6.86417544
_cell_length_c 12.65373597
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.85961518
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4BeNb6Si7
_chemical_formula_sum 'Zr8 Be2 Nb12 Si14'
_cell_volume 597.03985652
_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 0.00163016 0.65601072 0.03086089 1.0
Zr Zr1 1 0.99836984 0.34398928 0.53086089 1.0
Zr Zr2 1 0.65960522 0.00151021 0.96804281 1.0
Zr Zr3 1 0.15533832 0.49548697 0.78418630 1.0
Zr Zr4 1 0.84466168 0.50451303 0.28418630 1.0
Zr Zr5 1 0.50117697 0.15947967 0.21734199 1.0
Zr Zr6 1 0.49882303 0.84052033 0.71734199 1.0
Zr Zr7 1 0.34039478 0.99848979 0.46804281 1.0
Be Be8 1 0.05142962 0.70281272 0.43868880 1.0
Be Be9 1 0.94857038 0.29718728 0.93868880 1.0
Nb Nb10 1 0.34861840 0.50492427 0.37637280 1.0
Nb Nb11 1 0.85201144 0.99041820 0.37505074 1.0
Nb Nb12 1 0.00592660 0.15190159 0.12587994 1.0
Nb Nb13 1 0.99407340 0.84809841 0.62587994 1.0
Nb Nb14 1 0.65138160 0.49507573 0.87637280 1.0
Nb Nb15 1 0.50179493 0.35069539 0.62326985 1.0
Nb Nb16 1 0.49820507 0.64930461 0.12326985 1.0
Nb Nb17 1 0.14798856 0.00958180 0.87505074 1.0
Nb Nb18 1 0.67244819 0.67135234 0.50027462 1.0
Nb Nb19 1 0.82907503 0.17116760 0.75115410 1.0
Nb Nb20 1 0.17092497 0.82883240 0.25115410 1.0
Nb Nb21 1 0.32755181 0.32864766 0.00027462 1.0
Si Si22 1 0.70253241 0.04745809 0.56310621 1.0
Si Si23 1 0.20161555 0.45427253 0.18733448 1.0
Si Si24 1 0.79838445 0.54572747 0.68733448 1.0
Si Si25 1 0.45306752 0.20230118 0.81321044 1.0
Si Si26 1 0.54693248 0.79769882 0.31321044 1.0
Si Si27 1 0.29746759 0.95254191 0.06310621 1.0
Si Si28 1 0.86471065 0.79107652 0.82335696 1.0
Si Si29 1 0.13528935 0.20892348 0.32335696 1.0
Si Si30 1 0.79402565 0.86317440 0.17747938 1.0
Si Si31 1 0.28418583 0.63750175 0.56775756 1.0
Si Si32 1 0.71581417 0.36249825 0.06775756 1.0
Si Si33 1 0.63741088 0.29154307 0.42663212 1.0
Si Si34 1 0.36258912 0.70845693 0.92663212 1.0
Si Si35 1 0.20597435 0.13682560 0.67747938 1.0
