Basic Information
Formula
Ca3Mg4Zn11
MP-ID
mp-1094707
Elements
3
Sites
36
Density
4.3992
g/cm³
Volume
707.34
ų
Cell a
9.3445
Å
Cell b
9.3445
Å
Cell c
9.3537
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
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 |
|---|---|---|---|
| 10.93 | 8.0926 | 16.7 | (1,0,-1,0) |
| 14.47 | 6.1200 | 91.0 | (1,0,-1,1) |
| 21.97 | 4.0463 | 32.1 | (2,0,-2,0) |
| 23.96 | 3.7137 | 4.6 | (2,0,-2,1) |
| 29.18 | 3.0600 | 18.5 | (2,0,-2,2) |
| 29.20 | 3.0587 | 2.4 | (3,-1,-2,0) |
| 30.73 | 2.9094 | 3.1 | (1,0,-1,3) |
| 33.21 | 2.6975 | 3.5 | (3,-3,0,0) |
| 33.21 | 2.6975 | 6.9 | (3,0,-3,0) |
| 34.61 | 2.5919 | 26.8 | (3,-3,0,1) |
| 34.61 | 2.5919 | 53.6 | (3,0,-3,1) |
| 35.05 | 2.5599 | 24.3 | (3,-1,-2,2) |
| 35.05 | 2.5599 | 12.1 | (2,1,-3,2) |
| 36.38 | 2.4697 | 50.0 | (2,-2,0,3) |
| 36.38 | 2.4697 | 100.0 | (2,0,-2,3) |
| 38.50 | 2.3384 | 9.7 | (0,0,0,4) |
| 38.53 | 2.3367 | 5.6 | (3,-3,0,2) |
| 38.53 | 2.3367 | 11.1 | (3,0,-3,2) |
| 38.54 | 2.3361 | 78.8 | (4,-2,-2,0) |
| 38.54 | 2.3361 | 39.4 | (2,2,-4,0) |
| 40.14 | 2.2465 | 26.2 | (1,0,-1,4) |
| 40.18 | 2.2445 | 8.3 | (4,-1,-3,0) |
| 40.18 | 2.2445 | 4.1 | (3,1,-4,0) |
| 41.35 | 2.1835 | 67.2 | (3,-1,-2,3) |
Energy Properties
Formation Energy/atom
-0.14609
eV/atom
Energy/atom
-1.61253
eV/atom
Energy above Hull
0.0639
eV/atom
Uncorrected Energy
-1.6125
eV/atom
Volume/atom
19.65
ų
c/a Ratio
1.0010
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0014
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
Zn · 0.611
Element Family
3d-TM
Solute Fraction
0.389
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9338
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7638
J/mol·K
Ω Parameter
0.4907
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.560%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2496
smaller = more stable mixing
VEC
8.111
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.883
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8500
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094707
Reference Citation
The crystal structure and related material properties of Ca3Mg4Zn11 were obtained from the Materials Project database (MP-ID: mp-1094707, 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
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_Ca3Mg4Zn11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34448887
_cell_length_b 9.34448887
_cell_length_c 9.35371000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000617
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Mg4Zn11
_chemical_formula_sum 'Ca6 Mg8 Zn22'
_cell_volume 707.33574902
_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
Ca Ca0 1 0.80029600 0.19970400 0.25000000 1.0
Ca Ca1 1 0.19970400 0.39940800 0.75000000 1.0
Ca Ca2 1 0.60059200 0.80029600 0.75000000 1.0
Ca Ca3 1 0.39940800 0.19970400 0.25000000 1.0
Ca Ca4 1 0.80029600 0.60059200 0.25000000 1.0
Ca Ca5 1 0.19970400 0.80029600 0.75000000 1.0
Mg Mg6 1 0.00000000 0.00000000 0.25000000 1.0
Mg Mg7 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg8 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg9 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg10 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg11 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg12 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg13 1 0.00000000 0.00000000 0.75000000 1.0
Zn Zn14 1 0.84589400 0.15410600 0.91161200 1.0
Zn Zn15 1 0.69178900 0.84589400 0.08838800 1.0
Zn Zn16 1 0.15410600 0.84589400 0.08838800 1.0
Zn Zn17 1 0.15410600 0.30821100 0.08838800 1.0
Zn Zn18 1 0.30821100 0.15410600 0.58838800 1.0
Zn Zn19 1 0.42718500 0.85437000 0.25000000 1.0
Zn Zn20 1 0.14563000 0.57281500 0.25000000 1.0
Zn Zn21 1 0.85437000 0.42718500 0.75000000 1.0
Zn Zn22 1 0.57281500 0.14563000 0.75000000 1.0
Zn Zn23 1 0.42718500 0.57281500 0.25000000 1.0
Zn Zn24 1 0.33333300 0.66666700 0.00716100 1.0
Zn Zn25 1 0.66666700 0.33333300 0.50716100 1.0
Zn Zn26 1 0.66666700 0.33333300 0.99283900 1.0
Zn Zn27 1 0.33333300 0.66666700 0.49283900 1.0
Zn Zn28 1 0.84589400 0.69178900 0.58838800 1.0
Zn Zn29 1 0.84589400 0.15410600 0.58838800 1.0
Zn Zn30 1 0.15410600 0.30821100 0.41161200 1.0
Zn Zn31 1 0.69178900 0.84589400 0.41161200 1.0
Zn Zn32 1 0.30821100 0.15410600 0.91161200 1.0
Zn Zn33 1 0.84589400 0.69178900 0.91161200 1.0
Zn Zn34 1 0.15410600 0.84589400 0.41161200 1.0
Zn Zn35 1 0.57281500 0.42718500 0.75000000 1.0
