Basic Information
Formula
NaMg6Fe
MP-ID
mp-1022242
Elements
3
Sites
16
Density
2.1560
g/cm³
Volume
346.07
ų
Cell a
4.9831
Å
Cell b
6.5464
Å
Cell c
10.6087
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
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 |
|---|---|---|---|
| 15.91 | 5.5711 | 16.3 | (0,1,1) |
| 16.71 | 5.3044 | 4.8 | (0,0,2) |
| 17.80 | 4.9831 | 3.6 | (1,0,0) |
| 23.96 | 3.7141 | 5.7 | (1,1,1) |
| 24.51 | 3.6319 | 2.9 | (1,0,2) |
| 27.25 | 3.2732 | 1.4 | (0,2,0) |
| 28.69 | 3.1113 | 2.9 | (0,1,3) |
| 32.13 | 2.7855 | 18.7 | (0,2,2) |
| 32.73 | 2.7358 | 1.5 | (1,2,0) |
| 33.80 | 2.6522 | 15.9 | (0,0,4) |
| 33.97 | 2.6391 | 3.1 | (1,1,3) |
| 36.05 | 2.4916 | 33.4 | (2,0,0) |
| 36.97 | 2.4314 | 100.0 | (1,2,2) |
| 38.45 | 2.3412 | 34.3 | (1,0,4) |
| 39.63 | 2.2745 | 3.0 | (2,1,1) |
| 39.98 | 2.2552 | 1.0 | (2,0,2) |
| 46.22 | 1.9643 | 2.8 | (1,3,1) |
| 46.71 | 1.9448 | 1.4 | (2,1,3) |
| 47.76 | 1.9043 | 1.5 | (1,2,4) |
| 48.67 | 1.8708 | 1.7 | (1,1,5) |
| 49.05 | 1.8571 | 10.8 | (2,2,2) |
| 50.24 | 1.8159 | 9.7 | (2,0,4) |
| 52.59 | 1.7401 | 1.6 | (1,3,3) |
| 56.21 | 1.6366 | 8.2 | (0,4,0) |
Energy Properties
Formation Energy/atom
0.25461
eV/atom
Energy/atom
-2.19472
eV/atom
Energy above Hull
0.2546
eV/atom
Uncorrected Energy
-2.1947
eV/atom
Volume/atom
21.63
ų
c/a Ratio
2.1289
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.9807
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.014390
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.579
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022242
Reference Citation
The crystal structure and related material properties of NaMg6Fe were obtained from the Materials Project database (MP-ID: mp-1022242, 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_NaMg6Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98310900
_cell_length_b 6.54639600
_cell_length_c 10.60872500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMg6Fe
_chemical_formula_sum 'Na2 Mg12 Fe2'
_cell_volume 346.07151290
_cell_formula_units_Z 2
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 0.50000000 0.50000000 0.83928600 1.0
Na Na1 1 0.50000000 0.00000000 0.33928600 1.0
Mg Mg2 1 0.50000000 0.25000100 0.08722500 1.0
Mg Mg3 1 0.50000000 0.74999900 0.08722500 1.0
Mg Mg4 1 0.00000000 0.23139900 0.90853700 1.0
Mg Mg5 1 0.00000000 0.76860100 0.90853700 1.0
Mg Mg6 1 0.00000000 0.50000000 0.16722700 1.0
Mg Mg7 1 0.00000000 0.50000000 0.66031400 1.0
Mg Mg8 1 0.50000000 0.75000100 0.58722500 1.0
Mg Mg9 1 0.50000000 0.24999900 0.58722500 1.0
Mg Mg10 1 0.00000000 0.73139900 0.40853700 1.0
Mg Mg11 1 0.00000000 0.26860100 0.40853700 1.0
Mg Mg12 1 0.00000000 0.00000000 0.66722700 1.0
Mg Mg13 1 0.00000000 0.00000000 0.16031400 1.0
Fe Fe14 1 0.50000000 0.50000000 0.34165400 1.0
Fe Fe15 1 0.50000000 0.00000000 0.84165400 1.0
