Basic Information
Formula
Mg14FeC
MP-ID
mp-1099084
Elements
3
Sites
16
Density
2.0786
g/cm³
Volume
326.04
ų
Cell a
6.1729
Å
Cell b
6.1729
Å
Cell c
9.8802
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 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 8.95 | 9.8802 | 8.3 | (0,0,0,1) |
| 16.58 | 5.3459 | 2.6 | (1,0,-1,0) |
| 18.87 | 4.7018 | 9.8 | (1,0,-1,1) |
| 30.34 | 2.9460 | 3.3 | (2,-1,-1,1) |
| 31.92 | 2.8040 | 3.0 | (1,0,-1,3) |
| 33.53 | 2.6729 | 24.5 | (2,0,-2,0) |
| 34.77 | 2.5802 | 2.3 | (2,0,-2,1) |
| 36.37 | 2.4701 | 25.9 | (0,0,0,4) |
| 38.29 | 2.3509 | 100.0 | (2,0,-2,2) |
| 40.04 | 2.2521 | 1.4 | (2,-1,-1,3) |
| 43.61 | 2.0754 | 1.1 | (2,0,-2,3) |
| 45.84 | 1.9796 | 2.0 | (3,-1,-2,1) |
| 50.30 | 1.8141 | 14.6 | (2,0,-2,4) |
| 53.18 | 1.7223 | 1.4 | (3,-1,-2,3) |
| 59.94 | 1.5432 | 16.4 | (4,-2,-2,0) |
| 66.72 | 1.4020 | 17.6 | (2,0,-2,6) |
| 70.46 | 1.3365 | 2.4 | (4,0,-4,0) |
| 72.18 | 1.3088 | 18.1 | (4,-2,-2,4) |
| 73.39 | 1.2901 | 12.8 | (4,0,-4,2) |
| 77.25 | 1.2350 | 2.5 | (0,0,0,8) |
| 81.97 | 1.1754 | 3.1 | (4,0,-4,4) |
| 86.88 | 1.1211 | 2.7 | (2,0,-2,8) |
Energy Properties
Formation Energy/atom
0.36695
eV/atom
Energy/atom
-2.16602
eV/atom
Energy above Hull
0.3670
eV/atom
Uncorrected Energy
-2.1660
eV/atom
Volume/atom
20.38
ų
c/a Ratio
1.6006
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.7481
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.008430
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
C
Score
0.623
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-1099084
Reference Citation
The crystal structure and related material properties of Mg14FeC were obtained from the Materials Project database (MP-ID: mp-1099084, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Mg14FeC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17286397
_cell_length_b 6.17286397
_cell_length_c 9.88024100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999965
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14FeC
_chemical_formula_sum 'Mg14 Fe1 C1'
_cell_volume 326.04052528
_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 0.00071100 0.50035600 0.00000000 1.0
Mg Mg1 1 0.99807200 0.49903600 0.50000000 1.0
Mg Mg2 1 0.49964400 0.99928900 0.00000000 1.0
Mg Mg3 1 0.50096400 0.00192800 0.50000000 1.0
Mg Mg4 1 0.49964400 0.50035600 0.00000000 1.0
Mg Mg5 1 0.50096400 0.49903600 0.50000000 1.0
Mg Mg6 1 0.15920300 0.84079700 0.25125200 1.0
Mg Mg7 1 0.15920300 0.84079700 0.74874800 1.0
Mg Mg8 1 0.15920300 0.31840600 0.25125200 1.0
Mg Mg9 1 0.15920300 0.31840600 0.74874800 1.0
Mg Mg10 1 0.68159400 0.84079700 0.25125200 1.0
Mg Mg11 1 0.68159400 0.84079700 0.74874800 1.0
Mg Mg12 1 0.66666700 0.33333300 0.24869700 1.0
Mg Mg13 1 0.66666700 0.33333300 0.75130300 1.0
Fe Fe14 1 0.00000000 0.00000000 0.00000000 1.0
C C15 1 0.00000000 0.00000000 0.50000000 1.0
