Basic Information
Formula
Mg6CdCu
MP-ID
mp-1022076
Elements
3
Sites
16
Density
3.2369
g/cm³
Volume
330.15
ų
Cell a
4.9445
Å
Cell b
6.3077
Å
Cell c
10.5856
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 |
|---|---|---|---|
| 16.36 | 5.4187 | 8.1 | (0,1,1) |
| 16.75 | 5.2928 | 38.1 | (0,0,2) |
| 17.94 | 4.9445 | 31.2 | (1,0,0) |
| 24.37 | 3.6525 | 8.3 | (1,1,1) |
| 24.64 | 3.6132 | 28.6 | (1,0,2) |
| 28.30 | 3.1539 | 10.7 | (0,2,0) |
| 29.00 | 3.0795 | 2.3 | (0,1,3) |
| 33.06 | 2.7093 | 33.5 | (0,2,2) |
| 33.71 | 2.6590 | 13.4 | (1,2,0) |
| 33.87 | 2.6464 | 16.0 | (0,0,4) |
| 34.31 | 2.6140 | 3.0 | (1,1,3) |
| 36.34 | 2.4723 | 35.6 | (2,0,0) |
| 37.87 | 2.3760 | 100.0 | (1,2,2) |
| 38.59 | 2.3332 | 46.9 | (1,0,4) |
| 40.09 | 2.2492 | 1.7 | (2,1,1) |
| 40.26 | 2.2400 | 8.5 | (2,0,2) |
| 44.70 | 2.0273 | 5.5 | (0,2,4) |
| 46.68 | 1.9457 | 5.3 | (2,2,0) |
| 47.14 | 1.9279 | 1.2 | (2,1,3) |
| 48.54 | 1.8757 | 10.1 | (1,2,4) |
| 49.94 | 1.8262 | 20.0 | (2,2,2) |
| 50.52 | 1.8066 | 9.9 | (2,0,4) |
| 51.82 | 1.7643 | 1.9 | (0,0,6) |
| 55.28 | 1.6617 | 3.1 | (1,0,6) |
Energy Properties
Formation Energy/atom
0.02626
eV/atom
Energy/atom
-1.82900
eV/atom
Energy above Hull
0.0887
eV/atom
Uncorrected Energy
-1.8290
eV/atom
Volume/atom
20.63
ų
c/a Ratio
2.1409
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0026
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
A
Score
0.729
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-1022076
Reference Citation
The crystal structure and related material properties of Mg6CdCu were obtained from the Materials Project database (MP-ID: mp-1022076, 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_Mg6CdCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94454200
_cell_length_b 6.30773200
_cell_length_c 10.58563000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CdCu
_chemical_formula_sum 'Mg12 Cd2 Cu2'
_cell_volume 330.15358175
_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 0.25057800 0.08477800 1.0
Mg Mg1 1 0.50000000 0.74942200 0.08477800 1.0
Mg Mg2 1 0.00000000 0.24203100 0.91352200 1.0
Mg Mg3 1 0.00000000 0.75796900 0.91352200 1.0
Mg Mg4 1 0.00000000 0.50000000 0.17117700 1.0
Mg Mg5 1 0.00000000 0.50000000 0.66634000 1.0
Mg Mg6 1 0.50000000 0.75057800 0.58477800 1.0
Mg Mg7 1 0.50000000 0.24942200 0.58477800 1.0
Mg Mg8 1 0.00000000 0.74203100 0.41352200 1.0
Mg Mg9 1 0.00000000 0.25796900 0.41352200 1.0
Mg Mg10 1 0.00000000 0.00000000 0.67117700 1.0
Mg Mg11 1 0.00000000 0.00000000 0.16634000 1.0
Cd Cd12 1 0.50000000 0.50000000 0.83329500 1.0
Cd Cd13 1 0.50000000 0.00000000 0.33329500 1.0
Cu Cu14 1 0.50000000 0.50000000 0.33259000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.83259000 1.0
