Basic Information
Formula
CeZnGa
MP-ID
mp-1018671
Elements
3
Sites
6
Density
7.0705
g/cm³
Volume
129.29
ų
Cell a
4.4724
Å
Cell b
4.4724
Å
Cell c
7.4637
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 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.96 | 3.8732 | 12.8 | (1,0,-1,0) |
| 33.34 | 2.6874 | 100.0 | (1,0,-1,2) |
| 40.33 | 2.2362 | 35.5 | (2,-1,-1,0) |
| 40.33 | 2.2362 | 17.8 | (1,1,-2,0) |
| 46.92 | 1.9366 | 1.3 | (2,0,-2,0) |
| 48.81 | 1.8659 | 10.1 | (0,0,0,4) |
| 53.29 | 1.7189 | 8.7 | (2,-2,0,2) |
| 53.29 | 1.7189 | 17.3 | (2,0,-2,2) |
| 54.59 | 1.6810 | 2.5 | (1,0,-1,4) |
| 65.11 | 1.4327 | 16.7 | (2,-1,-1,4) |
| 65.11 | 1.4327 | 8.3 | (1,1,-2,4) |
| 68.90 | 1.3628 | 7.9 | (3,-2,-1,2) |
| 68.90 | 1.3628 | 7.9 | (3,-1,-2,2) |
| 68.90 | 1.3628 | 7.9 | (2,1,-3,2) |
| 73.33 | 1.2911 | 2.9 | (3,-3,0,0) |
| 73.33 | 1.2911 | 5.8 | (3,0,-3,0) |
| 81.22 | 1.1844 | 7.4 | (1,0,-1,6) |
| 87.18 | 1.1181 | 3.7 | (4,-2,-2,0) |
| 87.18 | 1.1181 | 1.9 | (2,2,-4,0) |
Energy Properties
Formation Energy/atom
-0.45905
eV/atom
Energy/atom
-3.86732
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.5925
eV/atom
Volume/atom
21.55
ų
c/a Ratio
1.6688
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.3080
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.017850
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
0.2270
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.733%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2949
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-27.680
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-1018671
Reference Citation
The crystal structure and related material properties of CeZnGa were obtained from the Materials Project database (MP-ID: mp-1018671, 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_CeZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47234786
_cell_length_b 4.47234786
_cell_length_c 7.46364716
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001514
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeZnGa
_chemical_formula_sum 'Ce2 Zn2 Ga2'
_cell_volume 129.28639258
_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 0.50000000 1.0
Ce Ce1 1 0.00000000 -0.00000000 0.00000000 1.0
Zn Zn2 1 0.33333300 0.66666700 0.74990339 1.0
Zn Zn3 1 0.66666700 0.33333300 0.25009661 1.0
Ga Ga4 1 0.33333300 0.66666700 0.25007147 1.0
Ga Ga5 1 0.66666700 0.33333300 0.74992853 1.0
