Basic Information
Formula
Mg14ZrNi
MP-ID
mp-1028056
Elements
3
Sites
16
Density
2.3786
g/cm³
Volume
342.21
ų
Cell a
6.3683
Å
Cell b
6.1362
Å
Cell c
9.9934
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
118.80
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 8.85 | 9.9934 | 59.5 | (0,0,1) |
| 15.88 | 5.5805 | 16.0 | (1,0,0) |
| 16.49 | 5.3771 | 1.9 | (1,-1,0) |
| 17.75 | 4.9967 | 11.3 | (0,0,2) |
| 18.21 | 4.8723 | 19.8 | (1,0,1) |
| 18.74 | 4.7352 | 1.9 | (1,-1,1) |
| 23.90 | 3.7225 | 8.3 | (1,0,2) |
| 24.32 | 3.6603 | 1.8 | (1,-1,2) |
| 26.76 | 3.3311 | 1.8 | (0,0,3) |
| 29.11 | 3.0681 | 3.2 | (1,-2,0) |
| 29.47 | 3.0314 | 2.5 | (2,-1,1) |
| 30.48 | 2.9330 | 5.9 | (1,-2,1) |
| 31.27 | 2.8603 | 5.0 | (1,0,3) |
| 31.60 | 2.8318 | 1.7 | (1,-1,3) |
| 31.60 | 2.8318 | 1.7 | (0,1,3) |
| 32.08 | 2.7902 | 10.5 | (2,0,0) |
| 33.33 | 2.6886 | 34.0 | (2,-2,0) |
| 33.34 | 2.6875 | 3.1 | (2,0,1) |
| 33.39 | 2.6836 | 2.2 | (2,-1,2) |
| 34.30 | 2.6146 | 4.3 | (1,-2,2) |
| 34.55 | 2.5963 | 7.4 | (2,-2,1) |
| 35.95 | 2.4984 | 40.1 | (0,0,4) |
| 36.90 | 2.4361 | 62.6 | (2,0,2) |
| 38.01 | 2.3676 | 100.0 | (2,-2,2) |
Energy Properties
Formation Energy/atom
0.05784
eV/atom
Energy/atom
-2.26431
eV/atom
Energy above Hull
0.1148
eV/atom
Uncorrected Energy
-2.2643
eV/atom
Volume/atom
21.39
ų
c/a Ratio
1.5693
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
N/A
Solute Fraction
0.125
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.786
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-1028056
Reference Citation
The crystal structure and related material properties of Mg14ZrNi were obtained from the Materials Project database (MP-ID: mp-1028056, 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_Mg14ZrNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36827733
_cell_length_b 6.13624376
_cell_length_c 9.99341952
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.80186226
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14ZrNi
_chemical_formula_sum 'Mg14 Zr1 Ni1'
_cell_volume 342.20555300
_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 0.16889265 0.33444582 0.62500000 1.0
Mg Mg1 1 0.16389985 0.83194943 0.62500000 1.0
Mg Mg2 1 0.63638934 0.30583660 0.12500000 1.0
Mg Mg3 1 0.66482014 0.33667068 0.62500000 1.0
Mg Mg4 1 0.63638934 0.83055174 0.12500000 1.0
Mg Mg5 1 0.66482014 0.82814846 0.62500000 1.0
Mg Mg6 1 0.33392562 0.16490595 0.36688334 1.0
Mg Mg7 1 0.33392562 0.16490595 0.88311666 1.0
Mg Mg8 1 0.33392562 0.66902067 0.36688334 1.0
Mg Mg9 1 0.33392562 0.66902067 0.88311666 1.0
Mg Mg10 1 0.83799119 0.16899609 0.38030118 1.0
Mg Mg11 1 0.83799119 0.16899609 0.86969882 1.0
Mg Mg12 1 0.86351277 0.68175689 0.34828864 1.0
Mg Mg13 1 0.86351277 0.68175689 0.90171136 1.0
Zr Zr14 1 0.13839022 0.31919461 0.12500000 1.0
Ni Ni15 1 0.18768792 0.84384346 0.12500000 1.0
