Basic Information
Formula
HfMg14Cu
MP-ID
mp-1026896
Elements
3
Sites
16
Density
2.7823
g/cm³
Volume
347.53
ų
Cell a
6.3257
Å
Cell b
6.3257
Å
Cell c
10.0286
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 |
|---|---|---|---|
| 8.82 | 10.0286 | 25.1 | (0,0,0,1) |
| 16.18 | 5.4782 | 82.9 | (1,0,-1,0) |
| 17.69 | 5.0143 | 21.1 | (0,0,0,2) |
| 18.45 | 4.8077 | 32.9 | (1,0,-1,1) |
| 24.06 | 3.6988 | 56.9 | (1,0,-1,2) |
| 26.67 | 3.3429 | 3.2 | (0,0,0,3) |
| 28.21 | 3.1629 | 7.0 | (2,-1,-1,0) |
| 28.21 | 3.1629 | 14.1 | (1,1,-2,0) |
| 29.62 | 3.0164 | 11.8 | (2,-1,-1,1) |
| 31.35 | 2.8536 | 10.9 | (1,0,-1,3) |
| 32.69 | 2.7391 | 46.0 | (2,0,-2,0) |
| 33.50 | 2.6751 | 26.6 | (2,-1,-1,2) |
| 33.93 | 2.6423 | 5.4 | (2,0,-2,1) |
| 33.93 | 2.6423 | 2.7 | (0,2,-2,1) |
| 35.82 | 2.5072 | 36.3 | (0,0,0,4) |
| 37.41 | 2.4038 | 100.0 | (2,0,-2,2) |
| 37.41 | 2.4038 | 50.0 | (0,2,-2,2) |
| 39.21 | 2.2975 | 4.3 | (2,-1,-1,3) |
| 39.53 | 2.2797 | 18.4 | (1,0,-1,4) |
| 42.68 | 2.1187 | 3.7 | (2,0,-2,3) |
| 43.72 | 2.0706 | 3.7 | (3,-1,-2,0) |
| 43.72 | 2.0706 | 7.3 | (2,1,-3,0) |
| 44.69 | 2.0278 | 7.4 | (3,-1,-2,1) |
| 46.20 | 1.9648 | 11.2 | (2,-1,-1,4) |
Energy Properties
Formation Energy/atom
0.08589
eV/atom
Energy/atom
-2.21929
eV/atom
Energy above Hull
0.1101
eV/atom
Uncorrected Energy
-2.2193
eV/atom
Volume/atom
21.72
ų
c/a Ratio
1.5854
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
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
N/A
Solute Fraction
0.125
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.789
Family
Mg-based Alloy
Matrix Element
Mg · 0.875
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1026896
Reference Citation
The crystal structure and related material properties of HfMg14Cu were obtained from the Materials Project database (MP-ID: mp-1026896, 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_HfMg14Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32572258
_cell_length_b 6.32572208
_cell_length_c 10.02858582
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000263
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMg14Cu
_chemical_formula_sum 'Hf1 Mg14 Cu1'
_cell_volume 347.52861071
_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
Hf Hf0 1 0.16666700 0.33333300 0.62500000 1.0
Mg Mg1 1 0.16386721 0.83193311 0.12500000 1.0
Mg Mg2 1 0.17599897 0.83799899 0.62500000 1.0
Mg Mg3 1 0.66806689 0.33613279 0.12500000 1.0
Mg Mg4 1 0.66200101 0.32400103 0.62500000 1.0
Mg Mg5 1 0.66806689 0.83193311 0.12500000 1.0
Mg Mg6 1 0.66200101 0.83799899 0.62500000 1.0
Mg Mg7 1 0.32659751 0.17340249 0.36797830 1.0
Mg Mg8 1 0.32659751 0.17340249 0.88202170 1.0
Mg Mg9 1 0.32659751 0.65319602 0.36797830 1.0
Mg Mg10 1 0.32659751 0.65319602 0.88202170 1.0
Mg Mg11 1 0.84680398 0.17340249 0.36797830 1.0
Mg Mg12 1 0.84680398 0.17340249 0.88202170 1.0
Mg Mg13 1 0.83333300 0.66666700 0.37938311 1.0
Mg Mg14 1 0.83333300 0.66666700 0.87061689 1.0
Cu Cu15 1 0.16666700 0.33333300 0.12500000 1.0
