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MgCo2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-864931 · Space group: P6_3/mmc (#194)

Basic Information

Formula
MgCo2
MP-ID
mp-864931
Elements
2
Sites
12
Density
6.0031
g/cm³
Volume
157.31
ų
Cell a
4.8072
Å
Cell b
4.8072
Å
Cell c
7.8604
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
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
21.34 4.1632 53.0 (1,-1,0,0)
21.34 4.1631 53.1 (0,1,-1,0)
21.34 4.1630 53.2 (1,0,-1,0)
22.62 3.9302 87.5 (0,0,0,2)
24.19 3.6790 15.0 (1,-1,0,1)
24.19 3.6790 15.0 (1,-1,0,-1)
24.19 3.6790 15.0 (0,1,-1,-1)
24.19 3.6789 15.0 (0,1,-1,1)
24.19 3.6789 15.0 (1,0,-1,-1)
24.19 3.6789 15.0 (1,0,-1,1)
31.30 2.8579 1.4 (1,-1,0,2)
31.30 2.8579 1.4 (1,-1,0,-2)
31.30 2.8579 1.4 (0,1,-1,-2)
31.30 2.8578 1.4 (0,1,-1,2)
31.30 2.8578 1.4 (1,0,-1,-2)
31.30 2.8578 1.4 (1,0,-1,2)
37.41 2.4036 8.1 (1,-2,1,0)
37.42 2.4036 8.1 (2,-1,-1,0)
37.42 2.4035 8.1 (1,1,-2,0)
40.69 2.2175 22.3 (1,-1,0,3)
40.69 2.2175 22.3 (1,-1,0,-3)
40.69 2.2175 22.3 (0,1,-1,-3)
40.69 2.2175 22.3 (1,0,-1,-3)
40.69 2.2175 22.3 (0,1,-1,3)
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Energy Properties

Formation Energy/atom
0.01808
eV/atom
Energy/atom
-10.19451
eV/atom
Energy above Hull
0.0181
eV/atom
Uncorrected Energy
-10.1945
eV/atom
Volume/atom
13.11
ų
c/a Ratio
1.6351

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
12.5033
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.079480
μB/ų

Elastic Properties

KVRH
111.473
GPa
GVRH
52.910
GPa
Young's Modulus E
137.047
GPa
Poisson Ratio ν
0.295
Pugh Ratio K/G
2.107
Vickers Hardness Est.
5.524
GPa
Ductility
Brittle
Anisotropy
0.104
Lame λ
76.200
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 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
0.856
Family
Co-based Alloy
Matrix Element
Co · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1040
Homogeneous Poisson ν
0.2950
Debye Temperature
418.3
K
Sound Velocity
3,314.0
m/s
Homogeneity
0.2950

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-864931
Reference Citation

The crystal structure and related material properties of MgCo2 were obtained from the Materials Project database (MP-ID: mp-864931, 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_MgCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.80715459
_cell_length_b   4.80719388
_cell_length_c   7.86034796
_cell_angle_alpha   90.00024743
_cell_angle_beta   89.99994934
_cell_angle_gamma   120.00181776
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCo2
_chemical_formula_sum   'Mg4 Co8'
_cell_volume   157.30559687
_cell_formula_units_Z   4
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  0.33332936  0.66664160  0.06156864  1.0
  Mg  Mg1  1  0.33337862  0.66667936  0.43840857  1.0
  Mg  Mg2  1  0.66666358  0.33335630  0.56155105  1.0
  Mg  Mg3  1  0.66661744  0.33331967  0.93847984  1.0
  Co  Co4  1  0.99997035  0.99998079  0.00001758  1.0
  Co  Co5  1  0.33936241  0.16959126  0.24999198  1.0
  Co  Co6  1  0.83049167  0.16957424  0.24999568  1.0
  Co  Co7  1  0.83047678  0.66070784  0.24999670  1.0
  Co  Co8  1  0.00003895  0.00003366  0.49997973  1.0
  Co  Co9  1  0.16951025  0.33927440  0.75000298  1.0
  Co  Co10  1  0.16949937  0.83041977  0.75000138  1.0
  Co  Co11  1  0.66066822  0.83042111  0.75000485  1.0
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