Basic Information
Formula
Mg6CoNi
MP-ID
mp-1022073
Elements
3
Sites
16
Density
3.0775
g/cm³
Volume
284.31
ų
Cell a
4.6380
Å
Cell b
6.0693
Å
Cell c
10.0999
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 |
|---|---|---|---|
| 17.56 | 5.0500 | 24.2 | (0,0,2) |
| 19.14 | 4.6380 | 15.7 | (1,0,0) |
| 26.09 | 3.4159 | 11.6 | (1,0,2) |
| 29.43 | 3.0347 | 5.5 | (0,2,0) |
| 34.48 | 2.6011 | 30.2 | (0,2,2) |
| 35.35 | 2.5394 | 6.7 | (1,2,0) |
| 35.55 | 2.5250 | 13.4 | (0,0,4) |
| 38.83 | 2.3190 | 35.1 | (2,0,0) |
| 39.73 | 2.2687 | 100.0 | (1,2,2) |
| 40.68 | 2.2176 | 46.7 | (1,0,4) |
| 42.92 | 2.1074 | 4.8 | (2,0,2) |
| 46.80 | 1.9410 | 1.8 | (0,2,4) |
| 49.47 | 1.8426 | 2.4 | (2,2,0) |
| 51.01 | 1.7905 | 6.7 | (1,2,4) |
| 52.89 | 1.7310 | 16.7 | (2,2,2) |
| 53.66 | 1.7080 | 7.7 | (2,0,4) |
| 58.31 | 1.5823 | 1.8 | (1,0,6) |
| 61.07 | 1.5173 | 8.6 | (0,4,0) |
| 62.39 | 1.4884 | 1.4 | (2,2,4) |
| 63.16 | 1.4720 | 14.9 | (0,2,6) |
| 64.08 | 1.4532 | 1.3 | (0,4,2) |
| 66.66 | 1.4031 | 2.0 | (1,2,6) |
| 67.55 | 1.3867 | 1.3 | (1,4,2) |
| 70.91 | 1.3290 | 16.1 | (3,2,2) |
Energy Properties
Formation Energy/atom
0.15540
eV/atom
Energy/atom
-2.68165
eV/atom
Energy above Hull
0.2140
eV/atom
Uncorrected Energy
-2.6816
eV/atom
Volume/atom
17.77
ų
c/a Ratio
2.1776
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.6619
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.005850
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
0.686
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-1022073
Reference Citation
The crystal structure and related material properties of Mg6CoNi were obtained from the Materials Project database (MP-ID: mp-1022073, 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_Mg6CoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63801700
_cell_length_b 6.06931800
_cell_length_c 10.09992400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CoNi
_chemical_formula_sum 'Mg12 Co2 Ni2'
_cell_volume 284.30882126
_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 0.24940500 0.58421700 1.0
Mg Mg1 1 0.50000000 0.75059500 0.58421700 1.0
Mg Mg2 1 0.00000000 0.25119700 0.40873200 1.0
Mg Mg3 1 0.00000000 0.74880300 0.40873200 1.0
Mg Mg4 1 0.00000000 0.00000000 0.67507700 1.0
Mg Mg5 1 0.00000000 0.00000000 0.17458700 1.0
Mg Mg6 1 0.50000000 0.74940500 0.08421700 1.0
Mg Mg7 1 0.50000000 0.25059500 0.08421700 1.0
Mg Mg8 1 0.00000000 0.75119700 0.90873200 1.0
Mg Mg9 1 0.00000000 0.24880300 0.90873200 1.0
Mg Mg10 1 0.00000000 0.50000000 0.17507700 1.0
Mg Mg11 1 0.00000000 0.50000000 0.67458700 1.0
Co Co12 1 0.50000000 0.00000000 0.83205500 1.0
Co Co13 1 0.50000000 0.50000000 0.33205500 1.0
Ni Ni14 1 0.50000000 0.00000000 0.33238900 1.0
Ni Ni15 1 0.50000000 0.50000000 0.83238900 1.0
