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Mg3Pa

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-978291 · Space group: Fm-3m (#225)

Basic Information

Formula
Mg3Pa
MP-ID
mp-978291
Elements
2
Sites
4
Density
5.2648
g/cm³
Volume
95.87
ų
Cell a
5.1372
Å
Cell b
5.1372
Å
Cell c
5.1372
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-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 16)
2θd (Å)Ihkl
21.18 4.1945 99.0 (1,1,1)
24.51 3.6326 52.7 (1,1,0)
34.93 2.5686 100.0 (2,1,1)
41.21 2.1905 55.9 (2,2,1)
43.13 2.0973 16.5 (2,2,2)
50.23 1.8163 18.0 (2,2,0)
55.10 1.6667 24.7 (3,2,2)
56.66 1.6245 22.7 (3,2,1)
62.64 1.4830 37.2 (3,3,2)
66.92 1.3982 18.7 (3,3,3)
73.78 1.2843 11.5 (4,2,2)
77.77 1.2280 18.7 (4,3,2)
79.09 1.2109 11.2 (4,3,3)
84.31 1.1487 16.4 (4,3,1)
88.19 1.1079 7.2 (4,4,3)
89.48 1.0953 7.0 (4,4,2)
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Energy Properties

Formation Energy/atom
0.35151
eV/atom
Energy/atom
-21.98948
eV/atom
Energy above Hull
0.3515
eV/atom
Uncorrected Energy
-3.2274
eV/atom
Volume/atom
23.97
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
1.0446
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.010900
μB/ų

Elastic Properties

KVRH
48.729
GPa
GVRH
32.735
GPa
Young's Modulus E
80.238
GPa
Poisson Ratio ν
0.226
Pugh Ratio K/G
1.489
Vickers Hardness Est.
6.664
GPa
Ductility
Ductile
Anisotropy
1.156
Lame λ
26.906
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.606
Family
Mg-based Alloy
Matrix Element
Mg · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.1560
Homogeneous Poisson ν
0.2260
Debye Temperature
458.6
K
Sound Velocity
2,760.5
m/s
Homogeneity
0.2260

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-978291
Reference Citation

The crystal structure and related material properties of Mg3Pa were obtained from the Materials Project database (MP-ID: mp-978291, 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_Mg3Pa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13721986
_cell_length_b   5.13721986
_cell_length_c   5.13721986
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Pa
_chemical_formula_sum   'Mg3 Pa1'
_cell_volume   95.86707147
_cell_formula_units_Z   1
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  0.75000000  0.75000000  0.75000000  1.0
  Mg  Mg1  1  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg2  1  0.25000000  0.25000000  0.25000000  1.0
  Pa  Pa3  1  0.50000000  0.50000000  0.50000000  1.0
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