Basic Information
Formula
Zr5AlSb3
MP-ID
mp-1106245
Elements
3
Sites
18
Density
7.3631
g/cm³
Volume
382.66
ų
Cell a
8.6981
Å
Cell b
8.6981
Å
Cell c
5.8403
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mcm
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 |
|---|---|---|---|
| 11.75 | 7.5328 | 7.4 | (1,0,-1,0) |
| 11.75 | 7.5328 | 3.7 | (1,-1,0,0) |
| 20.42 | 4.3490 | 3.9 | (2,-1,-1,0) |
| 25.54 | 3.4881 | 4.9 | (2,-1,-1,1) |
| 30.62 | 2.9201 | 21.2 | (0,0,0,2) |
| 31.42 | 2.8471 | 13.0 | (3,-1,-2,0) |
| 32.90 | 2.7227 | 3.0 | (1,0,-1,2) |
| 35.06 | 2.5592 | 84.6 | (3,-1,-2,1) |
| 35.76 | 2.5109 | 89.9 | (3,0,-3,0) |
| 37.08 | 2.4243 | 100.0 | (2,-1,-1,2) |
| 39.03 | 2.3078 | 6.7 | (2,0,-2,2) |
| 43.31 | 2.0892 | 2.9 | (4,-1,-3,0) |
| 44.46 | 2.0379 | 2.8 | (4,-2,-2,1) |
| 46.15 | 1.9671 | 29.1 | (4,-1,-3,1) |
| 47.77 | 1.9039 | 8.1 | (3,0,-3,2) |
| 52.47 | 1.7441 | 22.7 | (4,-2,-2,2) |
| 55.45 | 1.6571 | 11.5 | (5,-2,-3,1) |
| 55.94 | 1.6438 | 1.3 | (5,-1,-4,0) |
| 57.33 | 1.6070 | 19.8 | (3,-1,-2,3) |
| 58.30 | 1.5826 | 4.6 | (4,0,-4,2) |
| 61.56 | 1.5066 | 3.0 | (5,0,-5,0) |
| 62.45 | 1.4872 | 3.8 | (5,-2,-3,2) |
| 63.74 | 1.4601 | 9.9 | (0,0,0,4) |
| 64.25 | 1.4497 | 3.5 | (6,-3,-3,0) |
Energy Properties
Formation Energy/atom
-0.80024
eV/atom
Energy/atom
-22.75580
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.7558
eV/atom
Volume/atom
21.26
ų
c/a Ratio
0.6714
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.556
Element Family
4d-TM
Solute Fraction
0.444
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9369
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7893
J/mol·K
Ω Parameter
0.3829
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.044%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3286
smaller = more stable mixing
VEC
4.222
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-32.285
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8528
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1106245
Reference Citation
The crystal structure and related material properties of Zr5AlSb3 were obtained from the Materials Project database (MP-ID: mp-1106245, 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_Zr5AlSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69807342
_cell_length_b 8.69807342
_cell_length_c 5.84025669
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999937
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5AlSb3
_chemical_formula_sum 'Zr10 Al2 Sb6'
_cell_volume 382.65615929
_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 0.72880447 0.72880447 0.75000000 1.0
Zr Zr1 1 0.27119553 1.00000000 0.75000000 1.0
Zr Zr2 1 1.00000000 0.27119553 0.75000000 1.0
Zr Zr3 1 0.27119553 0.27119553 0.25000000 1.0
Zr Zr4 1 0.72880447 0.00000000 0.25000000 1.0
Zr Zr5 1 0.00000000 0.72880447 0.25000000 1.0
Zr Zr6 1 0.66666700 0.33333300 0.00000000 1.0
Zr Zr7 1 0.33333300 0.66666700 0.00000000 1.0
Zr Zr8 1 0.33333300 0.66666700 0.50000000 1.0
Zr Zr9 1 0.66666700 0.33333300 0.50000000 1.0
Al Al10 1 -0.00000000 0.00000000 0.00000000 1.0
Al Al11 1 -0.00000000 0.00000000 0.50000000 1.0
Sb Sb12 1 0.38688280 0.38688280 0.75000000 1.0
Sb Sb13 1 0.61311720 0.00000000 0.75000000 1.0
Sb Sb14 1 0.00000000 0.61311720 0.75000000 1.0
Sb Sb15 1 0.61311720 0.61311720 0.25000000 1.0
Sb Sb16 1 0.38688280 1.00000000 0.25000000 1.0
Sb Sb17 1 1.00000000 0.38688280 0.25000000 1.0
