Zr4Nb6Ga5Si3
高熵材料 HEAMP-ID: mp-3295651 · Space group: P2_1 (#4)
Basic Information
Formula
Zr4Nb6Ga5Si3
MP-ID
mp-3295651
Elements
4
Sites
36
Density
7.1604
g/cm³
Volume
628.56
ų
Cell a
6.9772
Å
Cell b
6.9999
Å
Cell c
12.8699
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
89.85
°
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 |
|---|---|---|---|
| 13.76 | 6.4349 | 1.4 | (0,0,2) |
| 14.40 | 6.1492 | 9.2 | (0,1,1) |
| 14.44 | 6.1338 | 22.3 | (1,0,1) |
| 17.97 | 4.9354 | 1.5 | (1,-1,0) |
| 19.26 | 4.6082 | 2.7 | (1,-1,1) |
| 22.71 | 3.9162 | 1.2 | (1,-1,2) |
| 24.33 | 3.6577 | 2.3 | (0,1,3) |
| 24.36 | 3.6544 | 1.6 | (1,0,3) |
| 25.53 | 3.4886 | 1.9 | (2,0,0) |
| 26.39 | 3.3773 | 2.4 | (0,2,1) |
| 27.52 | 3.2413 | 3.6 | (1,1,3) |
| 27.55 | 3.2378 | 7.2 | (1,-1,3) |
| 28.56 | 3.1252 | 3.1 | (1,-2,0) |
| 29.04 | 3.0746 | 5.0 | (0,2,2) |
| 29.12 | 3.0669 | 8.7 | (2,0,2) |
| 29.35 | 3.0428 | 3.1 | (1,2,1) |
| 29.41 | 3.0372 | 2.0 | (2,1,1) |
| 29.47 | 3.0314 | 2.1 | (2,-1,1) |
| 30.60 | 2.9218 | 1.0 | (1,0,4) |
| 31.78 | 2.8159 | 12.6 | (1,2,2) |
| 31.83 | 2.8114 | 10.6 | (2,1,2) |
| 31.83 | 2.8112 | 12.4 | (1,-2,2) |
| 31.88 | 2.8068 | 18.0 | (2,-1,2) |
| 33.03 | 2.7119 | 16.4 | (0,2,3) |
Energy Properties
Formation Energy/atom
-0.73338
eV/atom
Energy/atom
-18.67443
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.6744
eV/atom
Volume/atom
17.46
ų
c/a Ratio
1.8446
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0139
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.167
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.2645
J/mol·K
Ω Parameter
0.7555
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.876%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2028
smaller = more stable mixing
VEC
4.056
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.166
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9773
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295651
Reference Citation
The crystal structure and related material properties of Zr4Nb6Ga5Si3 were obtained from the Materials Project database (MP-ID: mp-3295651, 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
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Raw CIF Data
# generated using pymatgen
data_Zr4Nb6Ga5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97722031
_cell_length_b 6.99993065
_cell_length_c 12.86985765
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.85455185
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4Nb6Ga5Si3
_chemical_formula_sum 'Zr8 Nb12 Ga10 Si6'
_cell_volume 628.56257244
_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 0.00140390 0.66140467 0.03342891 1.0
Zr Zr1 1 0.99859610 0.33859533 0.53342891 1.0
Zr Zr2 1 0.66160420 0.00230242 0.97103055 1.0
Zr Zr3 1 0.16633793 0.49794358 0.77953831 1.0
Zr Zr4 1 0.83366207 0.50205642 0.27953831 1.0
Zr Zr5 1 0.50453622 0.16440175 0.21820561 1.0
Zr Zr6 1 0.49546378 0.83559825 0.71820561 1.0
Zr Zr7 1 0.33839580 0.99769758 0.47103055 1.0
Nb Nb8 1 0.35426084 0.50329383 0.38009361 1.0
Nb Nb9 1 0.84624853 0.99585989 0.37014151 1.0
Nb Nb10 1 0.99759388 0.14966411 0.12868741 1.0
Nb Nb11 1 0.00240612 0.85033589 0.62868741 1.0
Nb Nb12 1 0.64573916 0.49670617 0.88009361 1.0
Nb Nb13 1 0.50106030 0.35091701 0.61938410 1.0
Nb Nb14 1 0.49893970 0.64908299 0.11938410 1.0
Nb Nb15 1 0.15375147 0.00414011 0.87014151 1.0
Nb Nb16 1 0.66445087 0.66547866 0.49947828 1.0
Nb Nb17 1 0.83766152 0.16912083 0.74903349 1.0
Nb Nb18 1 0.16233848 0.83087917 0.24903349 1.0
Nb Nb19 1 0.33554913 0.33452134 0.99947828 1.0
Ga Ga20 1 0.04002557 0.69839125 0.43565871 1.0
Ga Ga21 1 0.95997443 0.30160875 0.93565871 1.0
Ga Ga22 1 0.70062663 0.03943863 0.56456046 1.0
Ga Ga23 1 0.20059082 0.45715676 0.18708666 1.0
Ga Ga24 1 0.79940918 0.54284324 0.68708666 1.0
Ga Ga25 1 0.46295762 0.19792581 0.81244860 1.0
Ga Ga26 1 0.53704238 0.80207419 0.31244860 1.0
Ga Ga27 1 0.29937337 0.96056137 0.06456046 1.0
Ga Ga28 1 0.86129149 0.79273793 0.82559448 1.0
Ga Ga29 1 0.13870851 0.20726207 0.32559448 1.0
Si Si30 1 0.79044912 0.86252175 0.17666945 1.0
Si Si31 1 0.29111294 0.63654992 0.57241822 1.0
Si Si32 1 0.70888706 0.36345008 0.07241822 1.0
Si Si33 1 0.63863310 0.29029962 0.42654063 1.0
Si Si34 1 0.36136690 0.70970038 0.92654063 1.0
Si Si35 1 0.20955088 0.13747825 0.67666945 1.0
