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MgCo

Traditional Materials TRA

MP-ID: mp-542488 · Space group: Fd-3m (#227)

Basic Information

Formula
MgCo
MP-ID
mp-542488
Elements
2
Sites
24
Density
4.5332
g/cm³
Volume
365.89
ų
Cell a
8.0283
Å
Cell b
8.0283
Å
Cell c
8.0283
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fd-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
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 23)
2θd (Å)Ihkl
13.51 6.5551 100.0 (1,1,1)
22.15 4.0141 5.7 (2,1,1)
31.52 2.8384 5.0 (2,2,0)
34.43 2.6047 1.5 (3,2,2)
38.86 2.3176 11.2 (3,3,2)
41.32 2.1850 76.8 (3,3,1)
45.18 2.0071 23.2 (4,2,2)
47.37 1.9191 9.4 (4,3,2)
48.08 1.8923 20.1 (3,0,-1)
50.86 1.7952 6.8 (4,3,1)
52.88 1.7314 11.3 (3,-1,-1)
53.54 1.7116 11.8 (4,4,2)
58.01 1.5898 2.1 (5,2,2)
67.53 1.3871 2.3 (5,5,3)
70.36 1.3380 15.5 (6,3,3)
72.04 1.3110 5.2 (6,4,3)
72.59 1.3024 2.2 (6,4,4)
76.43 1.2462 4.9 (6,5,4)
76.97 1.2388 4.8 (5,2,-1)
80.74 1.1902 4.8 (6,5,2)
83.41 1.1588 1.0 (6,6,4)
85.00 1.1411 15.6 (6,6,5)
89.76 1.0925 8.5 (6,6,2)
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Energy Properties

Formation Energy/atom
0.02819
eV/atom
Energy/atom
-8.67358
eV/atom
Energy above Hull
0.0282
eV/atom
Uncorrected Energy
-4.3510
eV/atom
Volume/atom
15.25
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.2059
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.011500
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
0.770
Family
Mg-based Alloy
Matrix Element
Mg · 0.500

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-542488
Reference Citation

The crystal structure and related material properties of MgCo were obtained from the Materials Project database (MP-ID: mp-542488, 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_MgCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.02826129
_cell_length_b   8.02826129
_cell_length_c   8.02826129
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCo
_chemical_formula_sum   'Mg12 Co12'
_cell_volume   365.88912242
_cell_formula_units_Z   12
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  0.54873400  0.54873400  0.95126600  1.0
  Mg  Mg1  1  0.95126600  0.54873400  0.95126600  1.0
  Mg  Mg2  1  0.95126600  0.54873400  0.54873400  1.0
  Mg  Mg3  1  0.29873400  0.70126600  0.70126600  1.0
  Mg  Mg4  1  0.70126600  0.70126600  0.29873400  1.0
  Mg  Mg5  1  0.29873400  0.70126600  0.29873400  1.0
  Mg  Mg6  1  0.95126600  0.95126600  0.54873400  1.0
  Mg  Mg7  1  0.54873400  0.95126600  0.54873400  1.0
  Mg  Mg8  1  0.54873400  0.95126600  0.95126600  1.0
  Mg  Mg9  1  0.29873400  0.29873400  0.70126600  1.0
  Mg  Mg10  1  0.70126600  0.29873400  0.29873400  1.0
  Mg  Mg11  1  0.70126600  0.29873400  0.70126600  1.0
  Co  Co12  1  0.12500000  0.62500000  0.12500000  1.0
  Co  Co13  1  0.92254300  0.92254300  0.92254300  1.0
  Co  Co14  1  0.92254300  0.92254300  0.23237000  1.0
  Co  Co15  1  0.23237000  0.92254300  0.92254300  1.0
  Co  Co16  1  0.32745700  0.01763000  0.32745700  1.0
  Co  Co17  1  0.62500000  0.12500000  0.12500000  1.0
  Co  Co18  1  0.12500000  0.12500000  0.62500000  1.0
  Co  Co19  1  0.12500000  0.12500000  0.12500000  1.0
  Co  Co20  1  0.92254300  0.23237000  0.92254300  1.0
  Co  Co21  1  0.32745700  0.32745700  0.32745700  1.0
  Co  Co22  1  0.01763000  0.32745700  0.32745700  1.0
  Co  Co23  1  0.32745700  0.32745700  0.01763000  1.0
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