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Mg3Sb

Traditional Materials TRA

MP-ID: mp-1094548 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Mg3Sb
MP-ID
mp-1094548
Elements
2
Sites
8
Density
3.5038
g/cm³
Volume
184.52
ų
Cell a
6.2587
Å
Cell b
6.2587
Å
Cell c
5.4395
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
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.35 5.4202 34.9 (1,0,-1,0)
23.17 3.8395 100.0 (1,0,-1,1)
28.52 3.1293 39.1 (2,-1,-1,0)
32.93 2.7198 39.0 (0,0,0,2)
33.05 2.7101 29.0 (2,0,-2,0)
36.98 2.4309 9.3 (1,0,-1,2)
37.06 2.4257 84.5 (2,0,-2,1)
37.06 2.4257 42.2 (2,-2,0,1)
44.12 2.0528 23.8 (2,-1,-1,2)
44.21 2.0486 6.5 (3,-1,-2,0)
47.35 1.9197 20.7 (2,0,-2,2)
47.42 1.9172 27.9 (3,-1,-2,1)
50.52 1.8067 7.9 (3,0,-3,0)
53.27 1.7195 10.3 (1,0,-1,3)
56.21 1.6364 6.3 (3,-1,-2,2)
59.04 1.5647 7.0 (2,2,-4,0)
59.04 1.5647 14.0 (4,-2,-2,0)
61.54 1.5070 27.6 (2,0,-2,3)
61.63 1.5049 8.7 (3,0,-3,2)
61.70 1.5033 1.4 (4,-1,-3,0)
64.29 1.4490 3.9 (3,1,-4,1)
64.29 1.4490 7.8 (4,-1,-3,1)
69.07 1.3599 4.3 (0,0,0,4)
69.19 1.3578 3.0 (2,1,-3,3)
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Energy Properties

Formation Energy/atom
-0.16008
eV/atom
Energy/atom
-2.41518
eV/atom
Energy above Hull
0.1075
eV/atom
Uncorrected Energy
-2.3672
eV/atom
Volume/atom
23.07
ų
c/a Ratio
0.8691

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

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
0.815
Family
Mg-based Alloy
Matrix Element
Mg · 0.750

Related Tasks

Related computation task IDs (1)
aaaeagll

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1094548
Reference Citation

The crystal structure and related material properties of Mg3Sb were obtained from the Materials Project database (MP-ID: mp-1094548, 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

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Mg3Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25865952
_cell_length_b   6.25865952
_cell_length_c   5.43952100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999493
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Sb
_chemical_formula_sum   'Mg6 Sb2'
_cell_volume   184.52446873
_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  0.32915900  0.16457900  0.25000000  1.0
  Mg  Mg1  1  0.83542100  0.16457900  0.25000000  1.0
  Mg  Mg2  1  0.83542100  0.67084100  0.25000000  1.0
  Mg  Mg3  1  0.67084100  0.83542100  0.75000000  1.0
  Mg  Mg4  1  0.16457900  0.32915900  0.75000000  1.0
  Mg  Mg5  1  0.16457900  0.83542100  0.75000000  1.0
  Sb  Sb6  1  0.33333300  0.66666700  0.25000000  1.0
  Sb  Sb7  1  0.66666700  0.33333300  0.75000000  1.0
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