Navigation

HEAS Data Platform · Materials Science Database

Mg3Bi

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1039073 · Space group: Pm-3m (#221)

Basic Information

Formula
Mg3Bi
MP-ID
mp-1039073
Elements
2
Sites
4
Density
4.8630
g/cm³
Volume
96.26
ų
Cell a
4.5830
Å
Cell b
4.5830
Å
Cell c
4.5830
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 15)
2θd (Å)Ihkl
19.37 4.5830 100.0 (1,0,0)
27.52 3.2406 88.0 (1,1,0)
33.88 2.6460 86.2 (1,1,1)
39.32 2.2915 43.2 (2,0,0)
44.19 2.0496 51.4 (2,1,0)
48.67 1.8710 39.2 (2,1,1)
56.82 1.6203 29.7 (2,2,0)
60.62 1.5277 26.0 (3,0,0)
64.27 1.4493 17.6 (3,1,0)
67.82 1.3818 35.0 (3,1,1)
71.28 1.3230 10.1 (2,2,2)
74.67 1.2711 11.7 (3,2,0)
78.01 1.2249 21.1 (3,2,1)
84.58 1.1457 4.9 (4,0,0)
87.83 1.1115 16.6 (3,2,2)
Get direct link

Energy Properties

Formation Energy/atom
-0.08072
eV/atom
Energy/atom
-2.27608
eV/atom
Energy above Hull
0.0309
eV/atom
Uncorrected Energy
-17.8416
eV/atom
Volume/atom
24.06
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
0.0032
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų

Elastic Properties

KVRH
40.241
GPa
GVRH
12.544
GPa
Young's Modulus E
34.090
GPa
Poisson Ratio ν
0.359
Pugh Ratio K/G
3.208
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
1.080
Lame λ
31.878
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
0.866
Family
Mg-based Alloy
Matrix Element
Mg · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.0800
Homogeneous Poisson ν
0.3590
Debye Temperature
186.4
K
Sound Velocity
1,807.9
m/s
Homogeneity
0.3590

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1039073
Reference Citation

The crystal structure and related material properties of Mg3Bi were obtained from the Materials Project database (MP-ID: mp-1039073, 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_Mg3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58295308
_cell_length_b   4.58295308
_cell_length_c   4.58295308
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Bi
_chemical_formula_sum   'Mg3 Bi1'
_cell_volume   96.25786681
_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  0.50000000  0.50000000  0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.00000000  0.50000000  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.50000000  1.0
  Bi  Bi3  1  -0.00000000  0.00000000  0.00000000  1.0
Get direct link