Basic Information
Formula
Mg14NiB
MP-ID
mp-1028354
Elements
3
Sites
16
Density
2.0423
g/cm³
Volume
333.18
ų
Cell a
6.2903
Å
Cell b
6.4224
Å
Cell c
9.5913
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.70
°
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 |
|---|---|---|---|
| 9.22 | 9.5913 | 22.8 | (0,0,1) |
| 16.05 | 5.5225 | 8.5 | (1,-1,0) |
| 16.39 | 5.4088 | 7.5 | (1,0,0) |
| 18.50 | 4.7957 | 3.5 | (0,0,2) |
| 18.54 | 4.7859 | 13.6 | (1,-1,1) |
| 18.84 | 4.7113 | 8.7 | (1,0,1) |
| 24.59 | 3.6209 | 8.4 | (1,-1,2) |
| 24.81 | 3.5883 | 1.6 | (1,0,2) |
| 27.91 | 3.1971 | 2.3 | (0,0,3) |
| 28.39 | 3.1442 | 3.2 | (2,-1,0) |
| 29.91 | 2.9878 | 5.2 | (2,-1,1) |
| 32.36 | 2.7669 | 4.6 | (1,-1,3) |
| 32.42 | 2.7612 | 19.9 | (2,-2,0) |
| 32.53 | 2.7523 | 10.2 | (1,0,3) |
| 33.12 | 2.7044 | 16.7 | (2,0,0) |
| 34.10 | 2.6295 | 3.5 | (2,-1,2) |
| 34.46 | 2.6029 | 1.5 | (2,0,1) |
| 37.51 | 2.3978 | 22.3 | (0,0,4) |
| 37.59 | 2.3929 | 100.0 | (2,-2,2) |
| 38.21 | 2.3557 | 31.1 | (2,0,2) |
| 39.79 | 2.2657 | 4.6 | (1,-2,3) |
| 40.23 | 2.2418 | 1.2 | (2,-1,3) |
| 40.23 | 2.2418 | 1.2 | (1,1,3) |
| 41.04 | 2.1995 | 2.1 | (1,-1,4) |
Energy Properties
Formation Energy/atom
0.16317
eV/atom
Energy/atom
-2.04221
eV/atom
Energy above Hull
0.2142
eV/atom
Uncorrected Energy
-2.0422
eV/atom
Volume/atom
20.82
ų
c/a Ratio
1.5248
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
0.063
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.720
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-1028354
Reference Citation
The crystal structure and related material properties of Mg14NiB were obtained from the Materials Project database (MP-ID: mp-1028354, 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_Mg14NiB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29025384
_cell_length_b 6.42239207
_cell_length_c 9.59130923
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.69737262
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14NiB
_chemical_formula_sum 'Mg14 Ni1 B1'
_cell_volume 333.17971036
_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 0.18176762 0.34088331 0.62500000 1.0
Mg Mg1 1 0.17841723 0.83920812 0.62500000 1.0
Mg Mg2 1 0.76370364 0.38751397 0.12500000 1.0
Mg Mg3 1 0.66150636 0.33220196 0.62500000 1.0
Mg Mg4 1 0.76370364 0.87618868 0.12500000 1.0
Mg Mg5 1 0.66150636 0.82930340 0.62500000 1.0
Mg Mg6 1 0.30620522 0.14382616 0.31337556 1.0
Mg Mg7 1 0.30620522 0.14382616 0.93662444 1.0
Mg Mg8 1 0.30620522 0.66238006 0.31337556 1.0
Mg Mg9 1 0.30620522 0.66238006 0.93662444 1.0
Mg Mg10 1 0.83500405 0.16750252 0.37547811 1.0
Mg Mg11 1 0.83500405 0.16750252 0.87452189 1.0
Mg Mg12 1 0.82706976 0.66353538 0.37555622 1.0
Mg Mg13 1 0.82706976 0.66353538 0.87444378 1.0
Ni Ni14 1 0.13076506 0.31538203 0.12500000 1.0
B B15 1 0.10966157 0.80483028 0.12500000 1.0
