Basic Information
Formula
Mg6ZnCr
MP-ID
mp-1022618
Elements
3
Sites
16
Density
2.6678
g/cm³
Volume
327.69
ų
Cell a
4.9493
Å
Cell b
6.1942
Å
Cell c
10.6890
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 |
|---|---|---|---|
| 16.54 | 5.3594 | 32.6 | (0,1,1) |
| 16.59 | 5.3445 | 7.8 | (0,0,2) |
| 24.48 | 3.6360 | 6.6 | (1,1,1) |
| 24.51 | 3.6314 | 10.2 | (1,0,2) |
| 28.83 | 3.0971 | 5.2 | (0,2,0) |
| 33.44 | 2.6797 | 25.8 | (0,2,2) |
| 33.54 | 2.6723 | 11.4 | (0,0,4) |
| 34.22 | 2.6202 | 12.7 | (1,1,3) |
| 36.30 | 2.4747 | 39.2 | (2,0,0) |
| 38.19 | 2.3565 | 100.0 | (1,2,2) |
| 38.28 | 2.3514 | 51.4 | (1,0,4) |
| 40.14 | 2.2467 | 6.9 | (2,1,1) |
| 40.16 | 2.2456 | 1.7 | (2,0,2) |
| 44.70 | 2.0273 | 1.9 | (0,3,1) |
| 44.85 | 2.0208 | 1.6 | (0,1,5) |
| 47.00 | 1.9333 | 2.5 | (2,2,0) |
| 48.53 | 1.8760 | 1.9 | (1,3,1) |
| 48.62 | 1.8728 | 4.5 | (1,2,4) |
| 48.67 | 1.8709 | 2.6 | (1,1,5) |
| 50.18 | 1.8180 | 15.5 | (2,2,2) |
| 50.25 | 1.8157 | 6.9 | (2,0,4) |
| 54.62 | 1.6803 | 3.1 | (1,3,3) |
| 58.89 | 1.5682 | 1.6 | (2,3,1) |
| 59.01 | 1.5652 | 1.3 | (2,1,5) |
Energy Properties
Formation Energy/atom
0.14624
eV/atom
Energy/atom
-2.44071
eV/atom
Energy above Hull
0.1728
eV/atom
Uncorrected Energy
-2.4407
eV/atom
Volume/atom
20.48
ų
c/a Ratio
2.1597
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
8.2770
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.025260
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
B
Score
0.713
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-1022618
Reference Citation
The crystal structure and related material properties of Mg6ZnCr were obtained from the Materials Project database (MP-ID: mp-1022618, 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_Mg6ZnCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94931600
_cell_length_b 6.19418900
_cell_length_c 10.68904000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6ZnCr
_chemical_formula_sum 'Mg12 Zn2 Cr2'
_cell_volume 327.69388565
_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 0.00000000 0.74374500 0.91296000 1.0
Mg Mg1 1 0.00000000 0.25625500 0.91296000 1.0
Mg Mg2 1 0.00000000 0.50000000 0.16691600 1.0
Mg Mg3 1 0.50000000 0.75603300 0.08502500 1.0
Mg Mg4 1 0.50000000 0.24396700 0.08502500 1.0
Mg Mg5 1 0.50000000 0.50000000 0.33382700 1.0
Mg Mg6 1 0.00000000 0.24374500 0.41296000 1.0
Mg Mg7 1 0.00000000 0.75625500 0.41296000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.66691600 1.0
Mg Mg9 1 0.50000000 0.25603300 0.58502500 1.0
Mg Mg10 1 0.50000000 0.74396700 0.58502500 1.0
Mg Mg11 1 0.50000000 0.00000000 0.83382700 1.0
Zn Zn12 1 0.00000000 0.50000000 0.67238500 1.0
Zn Zn13 1 0.00000000 0.00000000 0.17238500 1.0
Cr Cr14 1 0.50000000 0.50000000 0.83090200 1.0
Cr Cr15 1 0.50000000 0.00000000 0.33090200 1.0
