Basic Information
Formula
NaMg14Fe
MP-ID
mp-1027757
Elements
3
Sites
16
Density
1.9883
g/cm³
Volume
350.02
ų
Cell a
6.3392
Å
Cell b
6.4335
Å
Cell c
9.9600
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.49
°
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 |
|---|---|---|---|
| 8.88 | 9.9600 | 9.6 | (0,0,1) |
| 15.99 | 5.5437 | 3.1 | (1,-1,0) |
| 15.99 | 5.5437 | 3.1 | (0,1,0) |
| 16.23 | 5.4624 | 2.1 | (1,0,0) |
| 17.81 | 4.9800 | 1.3 | (0,0,2) |
| 18.32 | 4.8439 | 6.7 | (1,-1,1) |
| 18.53 | 4.7894 | 2.5 | (1,0,1) |
| 24.02 | 3.7047 | 1.4 | (1,-1,2) |
| 31.41 | 2.8483 | 1.1 | (1,-1,3) |
| 32.30 | 2.7719 | 24.0 | (2,-2,0) |
| 32.79 | 2.7312 | 13.0 | (2,0,0) |
| 36.07 | 2.4900 | 34.6 | (0,0,4) |
| 37.12 | 2.4220 | 100.0 | (2,-2,2) |
| 37.56 | 2.3947 | 46.4 | (2,0,2) |
| 39.30 | 2.2924 | 1.9 | (2,-1,3) |
| 39.68 | 2.2714 | 1.1 | (1,-1,4) |
| 46.87 | 1.9384 | 1.1 | (2,-3,2) |
| 48.56 | 1.8747 | 1.2 | (1,-1,5) |
| 49.19 | 1.8524 | 13.4 | (2,-2,4) |
| 49.54 | 1.8401 | 7.5 | (2,0,4) |
| 57.28 | 1.6084 | 8.6 | (2,-4,0) |
| 58.22 | 1.5846 | 8.2 | (4,-2,0) |
| 58.22 | 1.5846 | 8.2 | (2,2,0) |
| 65.55 | 1.4241 | 15.6 | (2,-2,6) |
Energy Properties
Formation Energy/atom
0.18135
eV/atom
Energy/atom
-1.85855
eV/atom
Energy above Hull
0.1814
eV/atom
Uncorrected Energy
-1.8585
eV/atom
Volume/atom
21.88
ų
c/a Ratio
1.5712
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0093
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
0.662
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-1027757
Reference Citation
The crystal structure and related material properties of NaMg14Fe were obtained from the Materials Project database (MP-ID: mp-1027757, 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_NaMg14Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33918944
_cell_length_b 6.43354309
_cell_length_c 9.95999833
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.49360378
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMg14Fe
_chemical_formula_sum 'Na1 Mg14 Fe1'
_cell_volume 350.01942976
_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
Na Na0 1 0.16440682 0.83220291 0.12500000 1.0
Mg Mg1 1 0.16715855 0.33357878 0.62500000 1.0
Mg Mg2 1 0.17267289 0.83633595 0.62500000 1.0
Mg Mg3 1 0.66663576 0.33926323 0.12500000 1.0
Mg Mg4 1 0.66467435 0.32814669 0.62500000 1.0
Mg Mg5 1 0.66663576 0.82737153 0.12500000 1.0
Mg Mg6 1 0.66467435 0.83652666 0.62500000 1.0
Mg Mg7 1 0.32566429 0.17662109 0.36218291 1.0
Mg Mg8 1 0.32566429 0.17662109 0.88781709 1.0
Mg Mg9 1 0.32566429 0.64904420 0.36218291 1.0
Mg Mg10 1 0.32566429 0.64904420 0.88781709 1.0
Mg Mg11 1 0.84757472 0.17378786 0.35741813 1.0
Mg Mg12 1 0.84757472 0.17378786 0.89258187 1.0
Mg Mg13 1 0.82928016 0.66464058 0.38215921 1.0
Mg Mg14 1 0.82928016 0.66464058 0.86784079 1.0
Fe Fe15 1 0.17677461 0.33838681 0.12500000 1.0
