Mg5Si6

Traditional Materials TRA

MP-ID: mp-1075372 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1075372

Elements

Sites

Density

2.3399

g/cm³

Volume

411.66

Å³

Cell a

15.3804

Cell b

15.3804

Cell c

6.9535

α Angle

77.58

β Angle

77.58

γ Angle

14.85

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
5.94	14.8885	11.6	(1,1,0)
11.89	7.4443	17.6	(2,2,0)
13.04	6.7881	19.3	(0,0,1)
13.11	6.7539	2.3	(1,1,1)
15.48	5.7255	11.6	(1,1,-1)
15.64	5.6645	2.5	(2,2,1)
19.52	4.5488	6.5	(2,2,-1)
22.56	3.9414	6.7	(1,0,0)
24.11	3.6912	13.7	(2,1,0)
24.41	3.6472	2.3	(3,3,-1)
24.66	3.6104	12.5	(4,4,1)
25.62	3.4765	2.8	(1,1,2)
25.81	3.4518	3.5	(1,0,1)
26.26	3.3940	1.6	(0,0,2)
26.39	3.3769	1.6	(2,2,2)
26.47	3.3668	1.8	(1,0,-1)
26.54	3.3584	1.5	(2,1,1)
28.21	3.1638	3.8	(1,1,-2)
28.44	3.1383	4.4	(2,1,-1)
28.46	3.1363	1.6	(3,3,2)
28.57	3.1248	1.8	(3,2,1)
29.77	3.0009	1.2	(4,4,-1)
30.01	2.9777	1.0	(5,5,0)
30.04	2.9744	2.0	(5,5,1)

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Energy Properties

Formation Energy/atom

0.12107

eV/atom

Energy/atom

-3.57932

eV/atom

Energy above Hull

0.1951

eV/atom

Uncorrected Energy

-3.6180

eV/atom

Volume/atom

18.71

Å³

c/a Ratio

0.4521

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0106

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.545

Element Family

N/A

Solute Fraction

0.455

Interstitial Fraction

0.545

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.512

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (2)

aaacjexn aaadzsup

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075372

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075372, 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…

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Raw CIF Data

# generated using pymatgen
data_Mg5Si6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.38040981
_cell_length_b   15.38040981
_cell_length_c   6.95349446
_cell_angle_alpha   77.58348387
_cell_angle_beta   77.58348387
_cell_angle_gamma   14.85450101
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   411.66177948
_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  0.27748300  0.27748300  0.86040800  1.0
  Mg  Mg1  1  0.01129700  0.01129700  0.00918400  1.0
  Mg  Mg2  1  0.58859700  0.58859700  0.12901300  1.0
  Mg  Mg3  1  0.43478700  0.43478700  0.89559600  1.0
  Mg  Mg4  1  0.84389900  0.84389900  0.99492500  1.0
  Mg  Mg5  1  0.17751300  0.17751300  0.03983300  1.0
  Mg  Mg6  1  0.54941300  0.54941300  0.66309800  1.0
  Mg  Mg7  1  0.47379900  0.47379900  0.35261800  1.0
  Mg  Mg8  1  0.80031500  0.80031500  0.48391300  1.0
  Mg  Mg9  1  0.21734800  0.21734800  0.51359700  1.0
  Si  Si10  1  0.72532500  0.72532500  0.79399400  1.0
  Si  Si11  1  0.29264500  0.29264500  0.22037400  1.0
  Si  Si12  1  0.98342700  0.98342700  0.65849800  1.0
  Si  Si13  1  0.03861100  0.03861100  0.36066000  1.0
  Si  Si14  1  0.66022800  0.66022800  0.35590000  1.0
  Si  Si15  1  0.36378900  0.36378900  0.64163600  1.0
  Si  Si16  1  0.91812300  0.91812300  0.19919300  1.0
  Si  Si17  1  0.10395300  0.10395300  0.81751300  1.0
  Si  Si18  1  0.65276000  0.65276000  0.71870400  1.0
  Si  Si19  1  0.36671900  0.36671900  0.28095300  1.0
  Si  Si20  1  0.91132900  0.91132900  0.56531600  1.0
  Si  Si21  1  0.11157800  0.11157800  0.44507600  1.0

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