Basic Information
Formula
SrMg14Cu
MP-ID
mp-1026873
Elements
3
Sites
16
Density
2.1626
g/cm³
Volume
377.35
ų
Cell a
6.4857
Å
Cell b
6.4857
Å
Cell c
10.3584
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
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 |
|---|---|---|---|
| 15.78 | 5.6168 | 14.7 | (1,0,-1,0) |
| 15.78 | 5.6168 | 7.4 | (0,1,-1,0) |
| 17.12 | 5.1792 | 6.8 | (0,0,0,2) |
| 23.36 | 3.8076 | 17.4 | (1,0,-1,2) |
| 25.80 | 3.4528 | 1.2 | (0,0,0,3) |
| 27.51 | 3.2429 | 6.0 | (2,-1,-1,0) |
| 30.39 | 2.9415 | 1.7 | (1,0,-1,3) |
| 31.87 | 2.8084 | 27.3 | (2,0,-2,0) |
| 32.58 | 2.7485 | 7.5 | (2,-1,-1,2) |
| 34.64 | 2.5896 | 23.3 | (0,0,0,4) |
| 36.39 | 2.4688 | 100.0 | (2,0,-2,2) |
| 38.27 | 2.3517 | 4.7 | (1,0,-1,4) |
| 42.59 | 2.1230 | 1.1 | (3,-1,-2,0) |
| 42.59 | 2.1230 | 2.3 | (2,1,-3,0) |
| 44.79 | 2.0236 | 3.6 | (2,-1,-1,4) |
| 46.22 | 1.9643 | 6.1 | (3,-1,-2,2) |
| 47.77 | 1.9038 | 16.6 | (2,0,-2,4) |
| 51.93 | 1.7608 | 1.9 | (3,0,-3,2) |
| 55.09 | 1.6672 | 1.5 | (2,0,-2,5) |
| 55.70 | 1.6502 | 1.8 | (1,0,-1,6) |
| 56.01 | 1.6418 | 2.8 | (3,-1,-2,4) |
| 56.78 | 1.6214 | 17.5 | (4,-2,-2,0) |
| 59.76 | 1.5474 | 1.4 | (4,-2,-2,2) |
| 61.08 | 1.5173 | 1.4 | (3,0,-3,4) |
Energy Properties
Formation Energy/atom
0.07111
eV/atom
Energy/atom
-5.20156
eV/atom
Energy above Hull
0.1110
eV/atom
Uncorrected Energy
-1.6946
eV/atom
Volume/atom
23.58
ų
c/a Ratio
1.5971
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 · 0.875
Element Family
Alkali-AlkEarth
Solute Fraction
0.125
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.4634
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
3.8528
J/mol·K
Ω Parameter
1.6875
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.973%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1722
smaller = more stable mixing
VEC
2.563
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.188
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1026873
Reference Citation
The crystal structure and related material properties of SrMg14Cu were obtained from the Materials Project database (MP-ID: mp-1026873, 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_SrMg14Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48573091
_cell_length_b 6.48573037
_cell_length_c 10.35840142
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000282
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMg14Cu
_chemical_formula_sum 'Sr1 Mg14 Cu1'
_cell_volume 377.34723520
_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
Sr Sr0 1 0.16666700 0.33333300 0.62500000 1.0
Mg Mg1 1 0.15971658 0.82985779 0.12500000 1.0
Mg Mg2 1 0.17912028 0.83955964 0.62500000 1.0
Mg Mg3 1 0.67014221 0.34028342 0.12500000 1.0
Mg Mg4 1 0.66044036 0.32087972 0.62500000 1.0
Mg Mg5 1 0.67014221 0.82985779 0.12500000 1.0
Mg Mg6 1 0.66044036 0.83955964 0.62500000 1.0
Mg Mg7 1 0.33198707 0.16801293 0.35227916 1.0
Mg Mg8 1 0.33198707 0.16801293 0.89772084 1.0
Mg Mg9 1 0.33198707 0.66397513 0.35227916 1.0
Mg Mg10 1 0.33198707 0.66397513 0.89772084 1.0
Mg Mg11 1 0.83602487 0.16801293 0.35227916 1.0
Mg Mg12 1 0.83602487 0.16801293 0.89772084 1.0
Mg Mg13 1 0.83333300 0.66666700 0.38290989 1.0
Mg Mg14 1 0.83333300 0.66666700 0.86709011 1.0
Cu Cu15 1 0.16666700 0.33333300 0.12500000 1.0
