Basic Information
Formula
Mg14FeCu
MP-ID
mp-1027869
Elements
3
Sites
16
Density
2.2966
g/cm³
Volume
332.36
ų
Cell a
6.2546
Å
Cell b
6.2546
Å
Cell c
9.8103
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.36 | 5.4166 | 16.8 | (1,0,-1,0) |
| 18.08 | 4.9051 | 3.6 | (0,0,0,2) |
| 24.48 | 3.6359 | 8.3 | (1,0,-1,2) |
| 28.54 | 3.1273 | 3.7 | (2,-1,-1,0) |
| 33.08 | 2.7083 | 26.2 | (2,0,-2,0) |
| 34.00 | 2.6370 | 4.4 | (2,-1,-1,2) |
| 36.64 | 2.4526 | 24.5 | (0,0,0,4) |
| 37.95 | 2.3709 | 100.0 | (2,0,-2,2) |
| 40.37 | 2.2342 | 3.4 | (1,0,-1,4) |
| 44.24 | 2.0473 | 1.3 | (3,-1,-2,0) |
| 47.09 | 1.9299 | 1.8 | (2,-1,-1,4) |
| 48.16 | 1.8893 | 4.9 | (3,-1,-2,2) |
| 50.18 | 1.8179 | 10.2 | (2,0,-2,4) |
| 50.18 | 1.8179 | 5.1 | (0,2,-2,4) |
| 54.13 | 1.6944 | 1.3 | (3,0,-3,2) |
| 59.08 | 1.5636 | 16.7 | (4,-2,-2,0) |
| 66.84 | 1.3997 | 11.5 | (2,0,-2,6) |
| 66.84 | 1.3997 | 5.7 | (0,2,-2,6) |
| 69.40 | 1.3542 | 1.8 | (4,0,-4,0) |
| 71.56 | 1.3185 | 18.1 | (4,-2,-2,4) |
| 72.40 | 1.3053 | 8.7 | (4,0,-4,2) |
| 72.40 | 1.3053 | 4.4 | (0,4,-4,2) |
| 74.23 | 1.2776 | 1.2 | (3,-1,-2,6) |
| 77.90 | 1.2263 | 2.4 | (0,0,0,8) |
Energy Properties
Formation Energy/atom
0.11491
eV/atom
Energy/atom
-2.09733
eV/atom
Energy above Hull
0.1334
eV/atom
Uncorrected Energy
-2.0973
eV/atom
Volume/atom
20.77
ų
c/a Ratio
1.5685
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.7488
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.008270
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
0.734
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-1027869
Reference Citation
The crystal structure and related material properties of Mg14FeCu were obtained from the Materials Project database (MP-ID: mp-1027869, 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_Mg14FeCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25456679
_cell_length_b 6.25456630
_cell_length_c 9.81025013
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000252
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14FeCu
_chemical_formula_sum 'Mg14 Fe1 Cu1'
_cell_volume 332.35723444
_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 0.16712849 0.83356375 0.12500000 1.0
Mg Mg1 1 0.16459728 0.83229814 0.62500000 1.0
Mg Mg2 1 0.66643625 0.33287151 0.12500000 1.0
Mg Mg3 1 0.66770186 0.33540272 0.62500000 1.0
Mg Mg4 1 0.66643625 0.83356375 0.12500000 1.0
Mg Mg5 1 0.66770186 0.83229814 0.62500000 1.0
Mg Mg6 1 0.32544299 0.17455701 0.37439173 1.0
Mg Mg7 1 0.32544299 0.17455701 0.87560827 1.0
Mg Mg8 1 0.32544299 0.65088699 0.37439173 1.0
Mg Mg9 1 0.32544299 0.65088699 0.87560827 1.0
Mg Mg10 1 0.84911301 0.17455701 0.37439173 1.0
Mg Mg11 1 0.84911301 0.17455701 0.87560827 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37458222 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87541778 1.0
Fe Fe14 1 0.16666700 0.33333300 0.12500000 1.0
Cu Cu15 1 0.16666700 0.33333300 0.62500000 1.0
