Basic Information
Formula
Mg6CrFe
MP-ID
mp-1022205
Elements
3
Sites
16
Density
2.7053
g/cm³
Volume
311.42
ų
Cell a
4.8610
Å
Cell b
6.1441
Å
Cell c
10.4271
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 |
|---|---|---|---|
| 17.01 | 5.2136 | 17.7 | (0,0,2) |
| 18.25 | 4.8610 | 12.3 | (1,0,0) |
| 25.05 | 3.5553 | 9.4 | (1,0,2) |
| 29.07 | 3.0720 | 3.9 | (0,2,0) |
| 33.87 | 2.6467 | 27.4 | (0,2,2) |
| 34.40 | 2.6068 | 13.6 | (0,0,4) |
| 34.54 | 2.5969 | 4.8 | (1,2,0) |
| 36.99 | 2.4305 | 37.4 | (2,0,0) |
| 38.74 | 2.3245 | 100.0 | (1,2,2) |
| 39.22 | 2.2973 | 47.3 | (1,0,4) |
| 40.97 | 2.2029 | 3.5 | (2,0,2) |
| 45.64 | 1.9876 | 1.3 | (0,2,4) |
| 47.71 | 1.9061 | 1.7 | (2,2,0) |
| 49.55 | 1.8398 | 4.6 | (1,2,4) |
| 51.02 | 1.7902 | 15.9 | (2,2,2) |
| 51.40 | 1.7777 | 8.1 | (2,0,4) |
| 56.21 | 1.6364 | 1.1 | (1,0,6) |
| 60.25 | 1.5360 | 8.2 | (0,4,0) |
| 61.28 | 1.5126 | 15.2 | (0,2,6) |
| 64.52 | 1.4443 | 1.3 | (1,2,6) |
| 67.82 | 1.3819 | 17.0 | (3,2,2) |
| 68.14 | 1.3761 | 8.2 | (3,0,4) |
| 71.26 | 1.3234 | 2.8 | (0,4,4) |
| 72.52 | 1.3034 | 1.2 | (0,0,8) |
Energy Properties
Formation Energy/atom
0.30472
eV/atom
Energy/atom
-3.18352
eV/atom
Energy above Hull
0.3047
eV/atom
Uncorrected Energy
-3.1835
eV/atom
Volume/atom
19.46
ų
c/a Ratio
2.1451
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
12.7248
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.040860
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
0.589
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-1022205
Reference Citation
The crystal structure and related material properties of Mg6CrFe were obtained from the Materials Project database (MP-ID: mp-1022205, 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_Mg6CrFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86094700
_cell_length_b 6.14405300
_cell_length_c 10.42713700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CrFe
_chemical_formula_sum 'Mg12 Cr2 Fe2'
_cell_volume 311.41599774
_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
Mg Mg0 1 0.50000000 0.24964700 0.08304600 1.0
Mg Mg1 1 0.50000000 0.75035300 0.08304600 1.0
Mg Mg2 1 0.00000000 0.24597300 0.91075700 1.0
Mg Mg3 1 0.00000000 0.75402700 0.91075700 1.0
Mg Mg4 1 0.00000000 0.50000000 0.17342400 1.0
Mg Mg5 1 0.00000000 0.50000000 0.67063300 1.0
Mg Mg6 1 0.50000000 0.74964700 0.58304600 1.0
Mg Mg7 1 0.50000000 0.25035300 0.58304600 1.0
Mg Mg8 1 0.00000000 0.74597300 0.41075700 1.0
Mg Mg9 1 0.00000000 0.25402700 0.41075700 1.0
Mg Mg10 1 0.00000000 0.00000000 0.67342400 1.0
Mg Mg11 1 0.00000000 0.00000000 0.17063300 1.0
Cr Cr12 1 0.50000000 0.50000000 0.83417400 1.0
Cr Cr13 1 0.50000000 0.00000000 0.33417400 1.0
Fe Fe14 1 0.50000000 0.50000000 0.33416600 1.0
Fe Fe15 1 0.50000000 0.00000000 0.83416600 1.0
