Mg15C
传统材料 TRAMP-ID: mp-1023497 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg15C
MP-ID
mp-1023497
Elements
2
Sites
16
Density
1.8290
g/cm³
Volume
341.91
ų
Cell a
6.3059
Å
Cell b
6.3059
Å
Cell c
9.9286
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 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.23 | 3.6734 | 1.3 | (1,0,-1,2) |
| 26.94 | 3.3096 | 1.5 | (0,0,0,3) |
| 31.61 | 2.8304 | 1.7 | (1,0,-1,3) |
| 32.80 | 2.7305 | 8.4 | (2,-2,0,0) |
| 32.80 | 2.7305 | 16.8 | (2,0,-2,0) |
| 36.19 | 2.4822 | 23.4 | (0,0,0,4) |
| 37.60 | 2.3925 | 100.0 | (2,0,-2,2) |
| 42.94 | 2.1062 | 1.2 | (2,0,-2,3) |
| 49.64 | 1.8367 | 13.6 | (2,0,-2,4) |
| 57.38 | 1.6060 | 2.0 | (2,0,-2,5) |
| 58.55 | 1.5765 | 17.2 | (4,-2,-2,0) |
| 66.02 | 1.4152 | 14.7 | (2,0,-2,6) |
| 68.76 | 1.3653 | 1.7 | (4,0,-4,0) |
| 70.80 | 1.3308 | 17.1 | (4,-2,-2,4) |
| 71.70 | 1.3164 | 4.4 | (4,-4,0,2) |
| 71.70 | 1.3164 | 8.7 | (4,0,-4,2) |
| 76.80 | 1.2411 | 1.7 | (0,0,0,8) |
| 80.25 | 1.1963 | 1.9 | (4,0,-4,4) |
| 86.05 | 1.1299 | 2.0 | (2,0,-2,8) |
Energy Properties
Formation Energy/atom
0.27726
eV/atom
Energy/atom
-4.25317
eV/atom
Energy above Hull
0.2773
eV/atom
Uncorrected Energy
-1.7998
eV/atom
Volume/atom
21.37
ų
c/a Ratio
1.5745
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0044
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.938
Element Family
N/A
Solute Fraction
0.063
Interstitial Fraction
0.063
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.655
Family
Mg-based Alloy
Matrix Element
Mg · 0.938
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1023497
Reference Citation
The crystal structure and related material properties of Mg15C were obtained from the Materials Project database (MP-ID: mp-1023497, 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_Mg15C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30586674
_cell_length_b 6.30586674
_cell_length_c 9.92864500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000773
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg15C
_chemical_formula_sum 'Mg15 C1'
_cell_volume 341.90870459
_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 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.99060400 0.49530200 0.50000000 1.0
Mg Mg2 1 0.00556100 0.50278100 0.00000000 1.0
Mg Mg3 1 0.50469800 0.49530200 0.50000000 1.0
Mg Mg4 1 0.49721900 0.50278100 0.00000000 1.0
Mg Mg5 1 0.50469800 0.00939600 0.50000000 1.0
Mg Mg6 1 0.49721900 0.99443900 0.00000000 1.0
Mg Mg7 1 0.15942200 0.31884300 0.26860700 1.0
Mg Mg8 1 0.15942200 0.31884300 0.73139300 1.0
Mg Mg9 1 0.15942200 0.84057800 0.26860700 1.0
Mg Mg10 1 0.15942200 0.84057800 0.73139300 1.0
Mg Mg11 1 0.68115700 0.84057800 0.26860700 1.0
Mg Mg12 1 0.68115700 0.84057800 0.73139300 1.0
Mg Mg13 1 0.66666700 0.33333300 0.24719900 1.0
Mg Mg14 1 0.66666700 0.33333300 0.75280100 1.0
C C15 1 0.00000000 0.00000000 0.50000000 1.0
