Basic Information
Formula
Zr5Sb3C
MP-ID
mp-1105738
Elements
3
Sites
18
Density
7.7048
g/cm³
Volume
359.24
ų
Cell a
8.4012
Å
Cell b
8.4012
Å
Cell c
5.8771
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
No
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 |
|---|---|---|---|
| 12.16 | 7.2757 | 2.3 | (1,0,-1,0) |
| 24.47 | 3.6378 | 1.0 | (2,0,-2,0) |
| 26.07 | 3.4174 | 8.6 | (2,-1,-1,1) |
| 30.42 | 2.9385 | 19.4 | (0,0,0,2) |
| 32.56 | 2.7500 | 8.6 | (2,1,-3,0) |
| 32.56 | 2.7500 | 17.3 | (3,-1,-2,0) |
| 32.87 | 2.7247 | 8.3 | (1,0,-1,2) |
| 36.06 | 2.4908 | 100.0 | (3,-1,-2,1) |
| 37.07 | 2.4252 | 23.5 | (3,0,-3,0) |
| 37.35 | 2.4079 | 55.4 | (2,-1,-1,2) |
| 39.42 | 2.2859 | 12.8 | (2,0,-2,2) |
| 44.92 | 2.0179 | 8.6 | (4,-1,-3,0) |
| 45.16 | 2.0079 | 1.6 | (3,-1,-2,2) |
| 45.88 | 1.9778 | 4.7 | (2,2,-4,1) |
| 45.88 | 1.9778 | 9.4 | (4,-2,-2,1) |
| 47.65 | 1.9086 | 12.3 | (4,-1,-3,1) |
| 51.47 | 1.7754 | 1.4 | (2,-1,-1,3) |
| 53.64 | 1.7087 | 10.6 | (4,-2,-2,2) |
| 57.39 | 1.6057 | 1.5 | (5,-2,-3,1) |
| 57.78 | 1.5956 | 24.7 | (3,-1,-2,3) |
| 58.10 | 1.5877 | 7.3 | (5,-1,-4,0) |
| 59.80 | 1.5466 | 5.4 | (4,0,-4,2) |
| 63.30 | 1.4693 | 8.1 | (0,0,0,4) |
| 63.98 | 1.4551 | 9.0 | (5,0,-5,0) |
Energy Properties
Formation Energy/atom
-0.88014
eV/atom
Energy/atom
-23.19294
eV/atom
Energy above Hull
0.0020
eV/atom
Uncorrected Energy
-23.1929
eV/atom
Volume/atom
19.96
ų
c/a Ratio
0.6996
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
0.111
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
0.2978
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.329%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4440
smaller = more stable mixing
VEC
4.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-49.916
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8528
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1105738
Reference Citation
The crystal structure and related material properties of Zr5Sb3C were obtained from the Materials Project database (MP-ID: mp-1105738, 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_Zr5Sb3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40124052
_cell_length_b 8.40124052
_cell_length_c 5.87707864
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999845
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Sb3C
_chemical_formula_sum 'Zr10 Sb6 C2'
_cell_volume 359.23527664
_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 0.66666700 0.33333300 0.50000000 1.0
Zr Zr1 1 0.33333300 0.66666700 0.50000000 1.0
Zr Zr2 1 0.33333300 0.66666700 -0.00000000 1.0
Zr Zr3 1 0.66666700 0.33333300 -0.00000000 1.0
Zr Zr4 1 0.77947762 0.77947762 0.25000000 1.0
Zr Zr5 1 0.22052238 0.00000000 0.25000000 1.0
Zr Zr6 1 0.00000000 0.22052238 0.25000000 1.0
Zr Zr7 1 0.22052238 0.22052238 0.75000000 1.0
Zr Zr8 1 0.77947762 -0.00000000 0.75000000 1.0
Zr Zr9 1 -0.00000000 0.77947762 0.75000000 1.0
Sb Sb10 1 0.40415322 0.40415322 0.25000000 1.0
Sb Sb11 1 0.59584678 0.00000000 0.25000000 1.0
Sb Sb12 1 0.00000000 0.59584678 0.25000000 1.0
Sb Sb13 1 0.59584678 0.59584678 0.75000000 1.0
Sb Sb14 1 0.40415322 -0.00000000 0.75000000 1.0
Sb Sb15 1 -0.00000000 0.40415322 0.75000000 1.0
C C16 1 -0.00000000 -0.00000000 0.50000000 1.0
C C17 1 -0.00000000 -0.00000000 -0.00000000 1.0
