MgCd2
Traditional Materials TRAMP-ID: mp-1038797 · Space group: Cm (#8)
Basic Information
Formula
MgCd2
MP-ID
mp-1038797
Elements
2
Sites
6
Density
6.4419
g/cm³
Volume
128.44
ų
Cell a
5.7689
Å
Cell b
5.7689
Å
Cell c
7.1882
Å
α Angle
78.32
°
β Angle
78.32
°
γ Angle
33.32
°
Space Group
Cm
Point Group
m
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 |
|---|---|---|---|
| 12.60 | 7.0259 | 24.0 | (0,0,1) |
| 16.41 | 5.4019 | 12.7 | (1,1,0) |
| 18.48 | 4.8007 | 43.6 | (1,1,1) |
| 22.79 | 3.9024 | 7.1 | (1,1,-1) |
| 25.35 | 3.5129 | 5.3 | (0,0,2) |
| 27.20 | 3.2787 | 5.9 | (1,1,2) |
| 28.22 | 3.1627 | 7.8 | (1,0,0) |
| 30.26 | 2.9532 | 7.1 | (1,0,1) |
| 31.74 | 2.8194 | 64.9 | (1,0,-1) |
| 32.92 | 2.7210 | 4.2 | (2,2,1) |
| 33.17 | 2.7009 | 1.6 | (2,2,0) |
| 33.23 | 2.6960 | 30.1 | (1,1,-2) |
| 36.90 | 2.4361 | 100.0 | (2,1,0) |
| 37.05 | 2.4263 | 99.7 | (1,0,2) |
| 37.30 | 2.4108 | 3.5 | (2,1,1) |
| 37.47 | 2.4003 | 60.9 | (2,2,2) |
| 38.14 | 2.3596 | 44.8 | (2,2,-1) |
| 38.44 | 2.3420 | 43.6 | (0,0,3) |
| 38.53 | 2.3365 | 1.3 | (1,1,3) |
| 39.50 | 2.2813 | 3.4 | (1,0,-2) |
| 40.91 | 2.2061 | 3.9 | (2,1,-1) |
| 42.00 | 2.1510 | 2.6 | (2,1,2) |
| 45.35 | 2.0000 | 1.4 | (1,1,-3) |
| 46.54 | 1.9512 | 1.1 | (2,2,-2) |
Energy Properties
Formation Energy/atom
-0.00728
eV/atom
Energy/atom
-1.19077
eV/atom
Energy above Hull
0.0558
eV/atom
Uncorrected Energy
-14.8335
eV/atom
Volume/atom
21.41
ų
c/a Ratio
1.2460
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
Cd · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.665
Family
Binary Alloy
Matrix Element
Cd · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1038797
Reference Citation
The crystal structure and related material properties of MgCd2 were obtained from the Materials Project database (MP-ID: mp-1038797, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76885174
_cell_length_b 5.76885174
_cell_length_c 7.18824342
_cell_angle_alpha 78.31788694
_cell_angle_beta 78.31788694
_cell_angle_gamma 33.31872424
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd2
_chemical_formula_sum 'Mg2 Cd4'
_cell_volume 128.43536060
_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 0.61651106 0.61651106 0.27096622 1.0
Mg Mg1 1 0.94151069 0.94151069 0.61293043 1.0
Cd Cd2 1 0.99889726 0.99889726 0.00307286 1.0
Cd Cd3 1 0.33648308 0.33648308 0.33664516 1.0
Cd Cd4 1 0.66299967 0.66299967 0.66486352 1.0
Cd Cd5 1 0.27693124 0.27693124 0.94485480 1.0
