Basic Information
Formula
Mg2ZnAs2
MP-ID
mp-1017630
Elements
3
Sites
5
Density
4.1677
g/cm³
Volume
105.13
ų
Cell a
4.2814
Å
Cell b
4.2814
Å
Cell c
6.6224
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
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 |
|---|---|---|---|
| 13.37 | 6.6224 | 26.2 | (0,0,0,1) |
| 24.00 | 3.7078 | 5.0 | (1,0,-1,0) |
| 26.93 | 3.3112 | 9.1 | (0,0,0,2) |
| 27.57 | 3.2353 | 100.0 | (1,0,-1,1) |
| 36.38 | 2.4697 | 98.8 | (1,0,-1,2) |
| 42.22 | 2.1407 | 54.3 | (2,-1,-1,0) |
| 42.22 | 2.1407 | 27.1 | (1,1,-2,0) |
| 44.48 | 2.0369 | 5.4 | (2,-1,-1,1) |
| 44.48 | 2.0369 | 2.7 | (1,1,-2,1) |
| 47.96 | 1.8968 | 36.7 | (1,0,-1,3) |
| 50.79 | 1.7977 | 6.2 | (2,-1,-1,2) |
| 50.79 | 1.7977 | 3.1 | (1,1,-2,2) |
| 51.17 | 1.7853 | 17.7 | (2,0,-2,1) |
| 55.50 | 1.6556 | 3.3 | (0,0,0,4) |
| 56.92 | 1.6176 | 8.7 | (2,-2,0,2) |
| 56.92 | 1.6176 | 17.3 | (2,0,-2,2) |
| 60.22 | 1.5368 | 1.1 | (2,-1,-1,3) |
| 61.32 | 1.5118 | 8.6 | (1,0,-1,4) |
| 65.78 | 1.4197 | 4.6 | (2,-2,0,3) |
| 65.78 | 1.4197 | 9.2 | (2,0,-2,3) |
| 68.43 | 1.3711 | 9.6 | (3,-1,-2,1) |
| 68.43 | 1.3711 | 4.8 | (2,1,-3,1) |
| 71.19 | 1.3245 | 2.8 | (0,0,0,5) |
| 72.12 | 1.3096 | 5.8 | (2,-1,-1,4) |
Energy Properties
Formation Energy/atom
-0.28728
eV/atom
Energy/atom
-3.05947
eV/atom
Energy above Hull
0.1694
eV/atom
Uncorrected Energy
-3.0595
eV/atom
Volume/atom
21.03
ų
c/a Ratio
1.5468
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
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
Mg · 0.400
Element Family
Alkali-AlkEarth
Solute Fraction
0.600
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
4.3110
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.747%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3909
smaller = more stable mixing
VEC
4.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.920
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1017630
Reference Citation
The crystal structure and related material properties of Mg2ZnAs2 were obtained from the Materials Project database (MP-ID: mp-1017630, 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_Mg2ZnAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28142851
_cell_length_b 4.28142851
_cell_length_c 6.62242900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000786
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2ZnAs2
_chemical_formula_sum 'Mg2 Zn1 As2'
_cell_volume 105.12967003
_cell_formula_units_Z 1
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
Mg Mg0 1 0.66666700 0.33333300 0.64506600 1.0
Mg Mg1 1 0.33333300 0.66666700 0.35493400 1.0
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1.0
As As3 1 0.66666700 0.33333300 0.22219800 1.0
As As4 1 0.33333300 0.66666700 0.77780200 1.0
