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MgCd2

Traditional Materials TRA

MP-ID: mp-1038785 · Space group: R32 (#155)

Basic Information

Formula
MgCd2
MP-ID
mp-1038785
Elements
2
Sites
18
Density
6.4893
g/cm³
Volume
382.50
ų
Cell a
5.4094
Å
Cell b
5.4094
Å
Cell c
15.0939
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
R32
Point Group
32
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.63 5.0313 17.3 (0,0,0,3)
19.84 4.4741 10.0 (1,0,-1,1)
22.34 3.9802 7.5 (1,0,-1,2)
30.42 2.9387 3.5 (1,0,-1,4)
33.12 2.7047 31.4 (2,-1,-1,0)
35.37 2.5376 2.3 (1,0,-1,5)
35.69 2.5157 25.0 (0,0,0,6)
37.76 2.3823 100.0 (2,-1,-1,3)
38.91 2.3146 1.2 (2,0,-2,1)
40.32 2.2371 1.6 (2,0,-2,2)
45.58 1.9901 1.1 (2,0,-2,4)
46.35 1.9587 1.1 (1,0,-1,7)
49.48 1.8420 19.6 (2,-1,-1,6)
52.00 1.7586 1.5 (3,-1,-2,1)
57.49 1.6029 1.1 (3,-1,-2,4)
59.17 1.5616 16.3 (3,0,-3,0)
62.25 1.4914 3.4 (3,0,-3,3)
65.49 1.4253 6.2 (2,-1,-1,9)
65.49 1.4253 12.3 (1,1,-2,9)
69.51 1.3523 3.4 (4,-2,-2,0)
71.05 1.3267 18.5 (3,0,-3,6)
72.36 1.3060 13.7 (4,-2,-2,3)
75.60 1.2578 2.6 (0,0,0,12)
80.66 1.1911 4.5 (4,-2,-2,6)
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Energy Properties

Formation Energy/atom
-0.02902
eV/atom
Energy/atom
-1.21251
eV/atom
Energy above Hull
0.0341
eV/atom
Uncorrected Energy
-14.8395
eV/atom
Volume/atom
21.25
ų
c/a Ratio
2.7903

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
0.680
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-1038785
Reference Citation

The crystal structure and related material properties of MgCd2 were obtained from the Materials Project database (MP-ID: mp-1038785, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40937659
_cell_length_b   5.40937632
_cell_length_c   15.09388223
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000172
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCd2
_chemical_formula_sum   'Mg6 Cd12'
_cell_volume   382.49520393
_cell_formula_units_Z   6
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  -0.00000000  0.16708889  1.0
  Mg  Mg1  1  0.66666700  0.33333300  0.16624511  1.0
  Mg  Mg2  1  0.66666700  0.33333300  0.50042189  1.0
  Mg  Mg3  1  0.33333300  0.66666700  0.49957811  1.0
  Mg  Mg4  1  0.33333300  0.66666700  0.83375489  1.0
  Mg  Mg5  1  -0.00000000  -0.00000000  0.83291111  1.0
  Cd  Cd6  1  0.66669192  0.66669192  -0.00000000  1.0
  Cd  Cd7  1  0.00000000  0.33330808  -0.00000000  1.0
  Cd  Cd8  1  0.33333300  0.66666700  0.16666700  1.0
  Cd  Cd9  1  0.33330808  -0.00000000  -0.00000000  1.0
  Cd  Cd10  1  0.33335792  0.00002492  0.33333300  1.0
  Cd  Cd11  1  0.66666700  0.66664208  0.33333300  1.0
  Cd  Cd12  1  -0.00000000  -0.00000000  0.50000000  1.0
  Cd  Cd13  1  0.99997508  0.33333300  0.33333300  1.0
  Cd  Cd14  1  0.00002492  0.33335792  0.66666700  1.0
  Cd  Cd15  1  0.33333300  0.99997508  0.66666700  1.0
  Cd  Cd16  1  0.66666700  0.33333300  0.83333300  1.0
  Cd  Cd17  1  0.66664208  0.66666700  0.66666700  1.0
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