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Mg2Sb

Traditional Materials TRA

MP-ID: mp-1094584 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Sb
MP-ID
mp-1094584
Elements
2
Sites
6
Density
3.8837
g/cm³
Volume
145.69
ų
Cell a
5.9298
Å
Cell b
5.9298
Å
Cell c
7.8078
Å
α Angle
69.22
°
β Angle
69.22
°
γ Angle
34.87
°
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
12.21 7.2480 7.4 (0,0,1)
16.76 5.2884 18.9 (1,1,1)
16.88 5.2518 62.0 (1,1,0)
24.10 3.6929 37.5 (1,1,2)
24.35 3.6557 28.8 (1,1,-1)
24.56 3.6240 31.7 (0,0,2)
26.48 3.3656 51.2 (1,0,0)
27.87 3.2018 2.6 (1,0,1)
30.59 2.9225 32.2 (1,0,-1)
31.63 2.8286 27.6 (2,2,1)
33.90 2.6442 27.2 (2,2,2)
34.13 2.6272 100.0 (1,0,2)
34.81 2.5775 29.3 (2,1,1)
34.92 2.5694 15.2 (1,1,-2)
36.01 2.4938 41.8 (2,1,0)
37.22 2.4160 18.6 (0,0,3)
38.00 2.3681 20.6 (2,1,2)
38.62 2.3315 13.7 (1,0,-2)
40.24 2.2410 11.7 (2,2,3)
40.66 2.2188 23.1 (2,2,-1)
41.29 2.1867 25.7 (2,1,-1)
46.55 1.9511 15.4 (1,1,4)
46.87 1.9383 8.6 (1,1,-3)
47.78 1.9034 19.3 (3,2,1)
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Energy Properties

Formation Energy/atom
-0.16681
eV/atom
Energy/atom
-2.63012
eV/atom
Energy above Hull
0.1900
eV/atom
Uncorrected Energy
-2.5661
eV/atom
Volume/atom
24.28
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
0.0011
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.741
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-1094584
Reference Citation

The crystal structure and related material properties of Mg2Sb were obtained from the Materials Project database (MP-ID: mp-1094584, 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_Mg2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92975888
_cell_length_b   5.92975888
_cell_length_c   7.80780679
_cell_angle_alpha   69.22273265
_cell_angle_beta   69.22273265
_cell_angle_gamma   34.86566552
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Sb
_chemical_formula_sum   'Mg4 Sb2'
_cell_volume   145.68953621
_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  0.83995300  0.83995300  0.12494400  1.0
  Mg  Mg1  1  0.14589700  0.14589700  0.46960900  1.0
  Mg  Mg2  1  0.85410300  0.85410300  0.53039100  1.0
  Mg  Mg3  1  0.16004700  0.16004700  0.87505600  1.0
  Sb  Sb4  1  0.55327100  0.55327100  0.21551300  1.0
  Sb  Sb5  1  0.44672900  0.44672900  0.78448700  1.0
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