Basic Information
Formula
CeZnIn
MP-ID
mp-1006399
Elements
3
Sites
6
Density
7.3382
g/cm³
Volume
144.98
ų
Cell a
4.7673
Å
Cell b
4.7673
Å
Cell c
7.3659
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 |
|---|---|---|---|
| 21.52 | 4.1286 | 5.2 | (1,0,-1,0) |
| 24.17 | 3.6830 | 1.6 | (0,0,0,2) |
| 24.72 | 3.6015 | 5.7 | (1,0,-1,1) |
| 32.58 | 2.7484 | 100.0 | (1,0,-1,2) |
| 37.74 | 2.3837 | 22.0 | (1,1,-2,0) |
| 37.74 | 2.3837 | 44.0 | (2,-1,-1,0) |
| 42.85 | 2.1103 | 1.3 | (1,0,-1,3) |
| 45.32 | 2.0011 | 1.1 | (2,-1,-1,2) |
| 49.50 | 1.8415 | 10.0 | (0,0,0,4) |
| 50.70 | 1.8007 | 18.9 | (2,0,-2,2) |
| 50.70 | 1.8007 | 9.4 | (2,-2,0,2) |
| 63.88 | 1.4573 | 27.2 | (2,-1,-1,4) |
| 64.90 | 1.4368 | 8.8 | (2,1,-3,2) |
| 64.90 | 1.4368 | 8.8 | (3,-1,-2,2) |
| 64.90 | 1.4368 | 8.8 | (3,-2,-1,2) |
| 68.14 | 1.3762 | 7.4 | (3,0,-3,0) |
| 68.14 | 1.3762 | 3.7 | (3,-3,0,0) |
| 80.61 | 1.1918 | 2.3 | (2,2,-4,0) |
| 80.61 | 1.1918 | 4.6 | (4,-2,-2,0) |
| 81.86 | 1.1767 | 6.9 | (1,0,-1,6) |
| 88.75 | 1.1024 | 7.5 | (3,0,-3,4) |
| 88.75 | 1.1024 | 3.7 | (3,-3,0,4) |
| 89.67 | 1.0935 | 3.8 | (3,1,-4,2) |
| 89.67 | 1.0934 | 3.8 | (4,-1,-3,2) |
Energy Properties
Formation Energy/atom
-0.33876
eV/atom
Energy/atom
-3.65738
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.2274
eV/atom
Volume/atom
24.16
ų
c/a Ratio
1.5451
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.8510
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.019660
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ce · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.000
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
0.2592
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.036%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2855
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.731
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-1006399
Reference Citation
The crystal structure and related material properties of CeZnIn were obtained from the Materials Project database (MP-ID: mp-1006399, 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_CeZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76732969
_cell_length_b 4.76732969
_cell_length_c 7.36590442
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998234
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeZnIn
_chemical_formula_sum 'Ce2 Zn2 In2'
_cell_volume 144.97968834
_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
Ce Ce0 1 0.00000000 -0.00000000 -0.00001599 1.0
Ce Ce1 1 0.00000000 -0.00000000 0.50001620 1.0
Zn Zn2 1 0.33333300 0.66666700 0.75044163 1.0
Zn Zn3 1 0.66666700 0.33333300 0.24955874 1.0
In In4 1 0.33333300 0.66666700 0.24972580 1.0
In In5 1 0.66666700 0.33333300 0.75027461 1.0
