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Mg2Bi

Traditional Materials TRA

MP-ID: mp-1039091 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Bi
MP-ID
mp-1039091
Elements
2
Sites
6
Density
5.4673
g/cm³
Volume
156.47
ų
Cell a
6.2133
Å
Cell b
6.2133
Å
Cell c
8.3137
Å
α Angle
68.74
°
β Angle
68.74
°
γ Angle
31.76
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
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 24)
2θd (Å)Ihkl
11.49 7.7003 12.9 (0,0,1)
15.81 5.6066 20.0 (1,1,1)
16.01 5.5352 100.0 (1,1,0)
22.62 3.9309 67.6 (1,1,2)
23.05 3.8578 38.9 (1,1,-1)
23.10 3.8501 54.9 (0,0,2)
27.44 3.2504 76.7 (1,0,0)
28.60 3.1209 1.2 (1,0,1)
29.91 2.9876 32.1 (2,2,1)
31.03 2.8824 29.6 (1,0,-1)
31.92 2.8033 35.9 (2,2,2)
32.35 2.7676 1.7 (2,2,0)
32.97 2.7168 16.6 (1,1,-2)
34.07 2.6314 94.3 (1,0,2)
34.78 2.5798 26.0 (2,1,1)
34.96 2.5668 21.1 (0,0,3)
35.91 2.5006 43.0 (2,1,0)
37.55 2.3951 33.3 (2,1,2)
37.76 2.3823 9.2 (2,2,3)
38.16 2.3583 20.4 (1,0,-2)
38.49 2.3389 30.0 (2,2,-1)
40.68 2.2177 29.8 (2,1,-1)
42.39 2.1325 2.5 (1,0,3)
43.57 2.0774 18.7 (1,1,4)
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Energy Properties

Formation Energy/atom
0.00329
eV/atom
Energy/atom
-2.38037
eV/atom
Energy above Hull
0.1522
eV/atom
Uncorrected Energy
-2.3804
eV/atom
Volume/atom
26.08
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0079
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 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
0.766
Family
Mg-based Alloy
Matrix Element
Mg · 0.667

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1039091
Reference Citation

The crystal structure and related material properties of Mg2Bi were obtained from the Materials Project database (MP-ID: mp-1039091, 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_Mg2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21332550
_cell_length_b   6.21332550
_cell_length_c   8.31371828
_cell_angle_alpha   68.73886283
_cell_angle_beta   68.73886283
_cell_angle_gamma   31.76017617
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Bi
_chemical_formula_sum   'Mg4 Bi2'
_cell_volume   156.47325137
_cell_formula_units_Z   2
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  0.82918200  0.82918200  0.13485800  1.0
  Mg  Mg1  1  0.15133300  0.15133300  0.46893100  1.0
  Mg  Mg2  1  0.84866700  0.84866700  0.53106900  1.0
  Mg  Mg3  1  0.17081800  0.17081800  0.86514200  1.0
  Bi  Bi4  1  0.54767600  0.54767600  0.21440900  1.0
  Bi  Bi5  1  0.45232400  0.45232400  0.78559100  1.0
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