Mg5Si6

Traditional Materials TRA

MP-ID: mp-1075362 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1075362

Elements

Sites

Density

2.3776

g/cm³

Volume

405.14

Å³

Cell a

14.5786

Cell b

14.5786

Cell c

7.1086

α Angle

84.98

β Angle

84.98

γ Angle

15.62

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
6.14	14.3870	2.2	(1,1,0)
12.30	7.1935	8.3	(2,2,0)
12.50	7.0809	10.3	(0,0,1)
13.44	6.5878	2.5	(1,1,1)
14.42	6.1418	20.0	(1,1,-1)
18.34	4.8372	1.7	(2,2,-1)
21.44	4.1443	5.4	(3,3,1)
22.66	3.9244	9.8	(1,0,0)
23.30	3.8173	1.5	(3,3,-1)
24.31	3.6614	7.3	(2,1,0)
24.75	3.5968	2.4	(4,4,0)
25.37	3.5106	1.8	(1,1,2)
26.45	3.3695	6.1	(1,1,-2)
26.79	3.3276	2.9	(4,4,1)
27.04	3.2980	1.0	(2,1,1)
29.08	3.0709	2.3	(2,2,-2)
31.36	2.8524	4.0	(4,3,0)
32.54	2.7518	9.0	(5,5,1)
32.74	2.7352	1.3	(3,3,-2)
33.90	2.6446	10.6	(1,0,2)
33.92	2.6425	2.2	(4,4,2)
34.32	2.6131	29.3	(1,0,-2)
34.62	2.5913	93.1	(4,3,-1)
34.65	2.5891	36.8	(2,1,2)

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Energy Properties

Formation Energy/atom

0.14942

eV/atom

Energy/atom

-3.55097

eV/atom

Energy above Hull

0.2235

eV/atom

Uncorrected Energy

-3.5897

eV/atom

Volume/atom

18.42

Å³

c/a Ratio

0.4876

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0024

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.493

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (2)

aaacjexb aaadzrpv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075362

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075362, 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   14.57863280
_cell_length_b   14.57863280
_cell_length_c   7.10863149
_cell_angle_alpha   84.98040527
_cell_angle_beta   84.98040527
_cell_angle_gamma   15.61695837
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   405.13730250
_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  0.07844800  0.07844800  0.74352700  1.0
  Mg  Mg1  1  0.83212800  0.83212800  0.03168700  1.0
  Mg  Mg2  1  0.96166300  0.96166300  0.27152300  1.0
  Mg  Mg3  1  0.24794200  0.24794200  0.86092300  1.0
  Mg  Mg4  1  0.65621800  0.65621800  0.90369000  1.0
  Mg  Mg5  1  0.53743200  0.53743200  0.07669400  1.0
  Mg  Mg6  1  0.35464400  0.35464400  0.73436000  1.0
  Mg  Mg7  1  0.28945300  0.28945300  0.34224600  1.0
  Mg  Mg8  1  0.61597000  0.61597000  0.41310200  1.0
  Mg  Mg9  1  0.49846000  0.49846000  0.59227300  1.0
  Si  Si10  1  0.04850400  0.04850400  0.37396500  1.0
  Si  Si11  1  0.10609900  0.10609900  0.11161300  1.0
  Si  Si12  1  0.79741300  0.79741300  0.64946400  1.0
  Si  Si13  1  0.85763500  0.85763500  0.38525900  1.0
  Si  Si14  1  0.40963900  0.40963900  0.42252600  1.0
  Si  Si15  1  0.17315700  0.17315700  0.59262000  1.0
  Si  Si16  1  0.73230300  0.73230300  0.16618800  1.0
  Si  Si17  1  0.42806400  0.42806400  0.98892300  1.0
  Si  Si18  1  0.98351600  0.98351600  0.89750100  1.0
  Si  Si19  1  0.18189200  0.18189200  0.22365700  1.0
  Si  Si20  1  0.72263700  0.72263700  0.53324200  1.0
  Si  Si21  1  0.92283400  0.92283400  0.68501800  1.0

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