MgCd
Traditional Materials TRAMP-ID: mp-1039246 · Space group: C2 (#5)
Basic Information
Formula
MgCd
MP-ID
mp-1039246
Elements
2
Sites
6
Density
5.3675
g/cm³
Volume
126.89
ų
Cell a
5.3539
Å
Cell b
5.3539
Å
Cell c
5.8661
Å
α Angle
65.04
°
β Angle
65.04
°
γ Angle
59.75
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 17.31 | 5.1243 | 19.0 | (0,0,1) |
| 19.92 | 4.4565 | 25.1 | (1,0,0) |
| 20.26 | 4.3835 | 55.5 | (1,1,1) |
| 22.67 | 3.9220 | 59.9 | (1,0,1) |
| 29.88 | 2.9900 | 35.5 | (1,0,-1) |
| 33.50 | 2.6748 | 44.2 | (2,1,1) |
| 33.60 | 2.6669 | 28.6 | (1,-1,0) |
| 34.23 | 2.6195 | 12.7 | (1,1,-1) |
| 35.02 | 2.5622 | 75.6 | (0,0,2) |
| 35.44 | 2.5332 | 5.1 | (1,0,2) |
| 37.29 | 2.4115 | 100.0 | (2,1,0) |
| 38.04 | 2.3657 | 85.0 | (1,-1,1) |
| 38.59 | 2.3328 | 90.6 | (2,1,2) |
| 39.01 | 2.3087 | 10.0 | (2,2,1) |
| 39.55 | 2.2784 | 6.2 | (2,0,1) |
| 40.48 | 2.2283 | 11.9 | (2,0,0) |
| 45.30 | 2.0019 | 3.4 | (1,0,-2) |
| 46.30 | 1.9610 | 9.4 | (2,0,2) |
| 46.58 | 1.9499 | 7.1 | (1,1,3) |
| 48.18 | 1.8888 | 15.3 | (2,1,-1) |
| 48.73 | 1.8688 | 2.8 | (2,0,-1) |
| 49.32 | 1.8476 | 18.6 | (1,-1,2) |
| 50.30 | 1.8140 | 13.4 | (2,1,3) |
| 50.39 | 1.8110 | 3.9 | (2,2,3) |
Energy Properties
Formation Energy/atom
-0.05868
eV/atom
Energy/atom
-1.35392
eV/atom
Energy above Hull
0.0360
eV/atom
Uncorrected Energy
-12.2103
eV/atom
Volume/atom
21.15
ų
c/a Ratio
1.0957
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.685
Family
Mg-based Alloy
Matrix Element
Mg · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1039246
Reference Citation
The crystal structure and related material properties of MgCd were obtained from the Materials Project database (MP-ID: mp-1039246, 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_MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35393545
_cell_length_b 5.35393545
_cell_length_c 5.86613044
_cell_angle_alpha 65.03532229
_cell_angle_beta 65.03532229
_cell_angle_gamma 59.75153101
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd
_chemical_formula_sum 'Mg3 Cd3'
_cell_volume 126.88809799
_cell_formula_units_Z 3
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 0.66988945 0.99596169 0.00258186 1.0
Mg Mg1 1 0.00403831 0.33011055 0.99741814 1.0
Mg Mg2 1 0.49240786 0.50759214 0.50000000 1.0
Cd Cd3 1 0.34054592 0.65945408 -0.00000000 1.0
Cd Cd4 1 0.16184338 0.16872492 0.50518883 1.0
Cd Cd5 1 0.83127508 0.83815662 0.49481117 1.0
