Mg5Si6

Traditional Materials TRA

MP-ID: mp-1075430 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1075430

Elements

Sites

Density

2.3424

g/cm³

Volume

411.23

Å³

Cell a

14.6322

Cell b

14.6322

Cell c

6.8392

α Angle

86.75

β Angle

86.75

γ Angle

16.34

Space Group

C2/m

Point Group

2/m

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
6.11	14.4599	2.3	(1,1,0)
12.24	7.2299	4.2	(2,2,0)
12.97	6.8280	9.1	(0,0,1)
14.02	6.3156	1.8	(1,1,1)
14.66	6.0420	10.8	(1,1,-1)
21.59	4.1159	42.2	(1,0,0)
21.95	4.0485	1.0	(3,3,1)
27.18	3.2808	1.5	(1,1,-2)
27.24	3.2734	5.5	(4,4,1)
28.26	3.1578	2.5	(2,2,2)
28.59	3.1217	3.6	(4,4,-1)
29.57	3.0210	1.5	(2,2,-2)
30.50	2.9308	5.7	(4,3,0)
30.92	2.8920	6.8	(5,5,0)
32.94	2.7195	3.0	(5,5,1)
33.01	2.7135	1.1	(3,3,-2)
33.77	2.6543	88.3	(4,3,-1)
33.98	2.6383	20.1	(1,0,2)
34.26	2.6172	4.8	(1,0,-2)
34.36	2.6098	3.3	(5,5,-1)
34.85	2.5742	100.0	(2,1,2)
35.10	2.5563	2.1	(4,4,2)
35.30	2.5426	26.0	(5,4,0)
35.67	2.5168	8.9	(2,1,-2)

Get direct link

Energy Properties

Formation Energy/atom

0.11437

eV/atom

Energy/atom

-3.58601

eV/atom

Energy above Hull

0.1884

eV/atom

Uncorrected Energy

-3.6247

eV/atom

Volume/atom

18.69

Å³

c/a Ratio

0.4674

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.516

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (2)

aaacjfas aaadzmsg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075430

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075430, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mg5Si6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.63216244
_cell_length_b   14.63216244
_cell_length_c   6.83920376
_cell_angle_alpha   86.74750887
_cell_angle_beta   86.74750887
_cell_angle_gamma   16.33797944
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   411.22750855
_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  0.36786700  0.36786700  0.15977500  1.0
  Mg  Mg1  1  0.63213300  0.63213300  0.84022500  1.0
  Mg  Mg2  1  0.20163300  0.20163300  0.01250900  1.0
  Mg  Mg3  1  0.04269500  0.04269500  0.67639100  1.0
  Mg  Mg4  1  0.95730500  0.95730500  0.32360900  1.0
  Mg  Mg5  1  0.79836700  0.79836700  0.98749100  1.0
  Mg  Mg6  1  0.16329300  0.16329300  0.51825800  1.0
  Mg  Mg7  1  0.08129700  0.08129700  0.17244700  1.0
  Mg  Mg8  1  0.91870300  0.91870300  0.82755300  1.0
  Mg  Mg9  1  0.83670700  0.83670700  0.48174200  1.0
  Si  Si10  1  0.34567500  0.34567500  0.78593200  1.0
  Si  Si11  1  0.40041100  0.40041100  0.51285400  1.0
  Si  Si12  1  0.59958900  0.59958900  0.48714600  1.0
  Si  Si13  1  0.65432500  0.65432500  0.21406800  1.0
  Si  Si14  1  0.27490900  0.27490900  0.29194600  1.0
  Si  Si15  1  0.45826000  0.45826000  0.02319500  1.0
  Si  Si16  1  0.47403600  0.47403600  0.65754100  1.0
  Si  Si17  1  0.72509100  0.72509100  0.70805400  1.0
  Si  Si18  1  0.26995600  0.26995600  0.65787200  1.0
  Si  Si19  1  0.52596400  0.52596400  0.34245900  1.0
  Si  Si20  1  0.54174000  0.54174000  0.97680500  1.0
  Si  Si21  1  0.73004400  0.73004400  0.34212800  1.0

Get direct link