Basic Information
Formula
SrMg14Fe
MP-ID
mp-1027865
Elements
3
Sites
16
Density
2.2079
g/cm³
Volume
363.82
ų
Cell a
6.3814
Å
Cell b
6.3814
Å
Cell c
10.3163
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 |
|---|---|---|---|
| 16.04 | 5.5265 | 32.5 | (1,0,-1,0) |
| 17.19 | 5.1581 | 10.4 | (0,0,0,2) |
| 18.21 | 4.8715 | 1.9 | (1,0,-1,1) |
| 23.59 | 3.7709 | 22.0 | (1,0,-1,2) |
| 25.91 | 3.4388 | 3.3 | (0,0,0,3) |
| 27.96 | 3.1907 | 8.0 | (2,-1,-1,0) |
| 29.30 | 3.0482 | 2.7 | (2,-1,-1,1) |
| 30.62 | 2.9197 | 5.7 | (1,0,-1,3) |
| 32.40 | 2.7632 | 40.9 | (2,0,-2,0) |
| 33.01 | 2.7135 | 9.5 | (2,-1,-1,2) |
| 33.58 | 2.6691 | 2.2 | (2,0,-2,1) |
| 34.78 | 2.5791 | 34.2 | (0,0,0,4) |
| 36.90 | 2.4358 | 100.0 | (2,0,-2,2) |
| 36.90 | 2.4358 | 50.0 | (0,2,-2,2) |
| 38.52 | 2.3371 | 6.4 | (1,0,-1,4) |
| 41.94 | 2.1540 | 1.3 | (2,0,-2,3) |
| 43.32 | 2.0888 | 3.7 | (3,-1,-2,0) |
| 44.24 | 2.0473 | 1.4 | (3,-1,-2,1) |
| 45.21 | 2.0058 | 5.2 | (2,-1,-1,4) |
| 46.93 | 1.9361 | 9.2 | (3,-1,-2,2) |
| 48.27 | 1.8854 | 24.7 | (2,0,-2,4) |
| 49.48 | 1.8422 | 1.6 | (3,0,-3,0) |
| 51.17 | 1.7853 | 1.5 | (3,-1,-2,3) |
| 52.77 | 1.7348 | 2.4 | (3,0,-3,2) |
Energy Properties
Formation Energy/atom
0.20625
eV/atom
Energy/atom
-1.85557
eV/atom
Energy above Hull
0.2208
eV/atom
Uncorrected Energy
-1.8556
eV/atom
Volume/atom
22.74
ų
c/a Ratio
1.6166
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0118
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
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
0.635
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-1027865
Reference Citation
The crystal structure and related material properties of SrMg14Fe were obtained from the Materials Project database (MP-ID: mp-1027865, 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_SrMg14Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38141551
_cell_length_b 6.38141501
_cell_length_c 10.31628337
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000266
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMg14Fe
_chemical_formula_sum 'Sr1 Mg14 Fe1'
_cell_volume 363.82111110
_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
Sr Sr0 1 0.16666700 0.33333300 0.62500000 1.0
Mg Mg1 1 0.15473354 0.82736627 0.12500000 1.0
Mg Mg2 1 0.17973344 0.83986622 0.62500000 1.0
Mg Mg3 1 0.67263373 0.34526646 0.12500000 1.0
Mg Mg4 1 0.66013378 0.32026656 0.62500000 1.0
Mg Mg5 1 0.67263373 0.82736627 0.12500000 1.0
Mg Mg6 1 0.66013378 0.83986622 0.62500000 1.0
Mg Mg7 1 0.32858635 0.17141365 0.34551954 1.0
Mg Mg8 1 0.32858635 0.17141365 0.90448046 1.0
Mg Mg9 1 0.32858635 0.65717369 0.34551954 1.0
Mg Mg10 1 0.32858635 0.65717369 0.90448046 1.0
Mg Mg11 1 0.84282631 0.17141365 0.34551954 1.0
Mg Mg12 1 0.84282631 0.17141365 0.90448046 1.0
Mg Mg13 1 0.83333300 0.66666700 0.38721286 1.0
Mg Mg14 1 0.83333300 0.66666700 0.86278714 1.0
Fe Fe15 1 0.16666700 0.33333300 0.12500000 1.0
