Basic Information
Formula
Mg14NiC
MP-ID
mp-1028369
Elements
3
Sites
16
Density
2.0512
g/cm³
Volume
332.70
ų
Cell a
6.2362
Å
Cell b
7.0057
Å
Cell c
9.2044
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
124.17
°
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 |
|---|---|---|---|
| 9.61 | 9.2044 | 29.3 | (0,0,1) |
| 15.29 | 5.7961 | 6.6 | (1,-1,0) |
| 17.19 | 5.1595 | 4.1 | (1,0,0) |
| 18.09 | 4.9047 | 8.7 | (1,-1,1) |
| 19.29 | 4.6022 | 5.6 | (0,0,2) |
| 19.73 | 4.5007 | 14.2 | (1,0,1) |
| 24.70 | 3.6042 | 5.2 | (1,-1,2) |
| 25.43 | 3.5028 | 1.2 | (1,-2,0) |
| 25.94 | 3.4345 | 5.0 | (1,0,2) |
| 29.10 | 3.0681 | 2.4 | (0,0,3) |
| 30.54 | 2.9273 | 2.5 | (2,-1,1) |
| 30.54 | 2.9273 | 2.5 | (1,1,1) |
| 30.85 | 2.8981 | 4.2 | (2,-2,0) |
| 30.85 | 2.8981 | 4.2 | (0,2,0) |
| 33.03 | 2.7117 | 7.8 | (1,-1,3) |
| 34.00 | 2.6371 | 6.9 | (1,0,3) |
| 34.78 | 2.5798 | 21.6 | (2,0,0) |
| 35.00 | 2.5640 | 17.0 | (2,-1,2) |
| 36.16 | 2.4840 | 4.1 | (2,0,1) |
| 36.64 | 2.4524 | 100.0 | (2,-2,2) |
| 39.03 | 2.3080 | 4.3 | (1,-2,3) |
| 39.15 | 2.3011 | 15.3 | (0,0,4) |
| 39.57 | 2.2776 | 8.6 | (2,-3,0) |
| 40.07 | 2.2503 | 9.6 | (2,0,2) |
Energy Properties
Formation Energy/atom
0.19580
eV/atom
Energy/atom
-2.16906
eV/atom
Energy above Hull
0.2245
eV/atom
Uncorrected Energy
-2.1691
eV/atom
Volume/atom
20.79
ų
c/a Ratio
1.4760
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
0.713
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-1028369
Reference Citation
The crystal structure and related material properties of Mg14NiC were obtained from the Materials Project database (MP-ID: mp-1028369, 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_Mg14NiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23623079
_cell_length_b 7.00568420
_cell_length_c 9.20442543
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 124.17291008
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14NiC
_chemical_formula_sum 'Mg14 Ni1 C1'
_cell_volume 332.70299972
_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 0.22145705 0.36072803 0.62500000 1.0
Mg Mg1 1 0.16316767 0.83158333 0.62500000 1.0
Mg Mg2 1 0.80943859 0.43060770 0.12500000 1.0
Mg Mg3 1 0.67171002 0.30453333 0.62500000 1.0
Mg Mg4 1 0.80943859 0.87882989 0.12500000 1.0
Mg Mg5 1 0.67171002 0.86717569 0.62500000 1.0
Mg Mg6 1 0.29533938 0.10595502 0.29942016 1.0
Mg Mg7 1 0.29533938 0.10595502 0.95057984 1.0
Mg Mg8 1 0.29533938 0.68938536 0.29942016 1.0
Mg Mg9 1 0.29533938 0.68938536 0.95057984 1.0
Mg Mg10 1 0.85253221 0.17626660 0.36176512 1.0
Mg Mg11 1 0.85253221 0.17626660 0.88823488 1.0
Mg Mg12 1 0.73152885 0.61576492 0.38698158 1.0
Mg Mg13 1 0.73152885 0.61576492 0.86301842 1.0
Ni Ni14 1 0.18239638 0.34119769 0.12500000 1.0
C C15 1 0.12120206 0.81060053 0.12500000 1.0
