Mg5Si6

Traditional Materials TRA

MP-ID: mp-1100471 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1100471

Elements

Sites

Density

2.3670

g/cm³

Volume

406.95

Å³

Cell a

8.0949

Cell b

4.1512

Cell c

12.9539

α Angle

101.06

β Angle

107.47

γ Angle

89.52

Space Group

Point Group

Crystal System

Triclinic

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
7.30	12.1108	3.5	(0,0,1)
11.48	7.7109	2.5	(1,0,0)
11.58	7.6425	2.1	(1,0,-1)
14.63	6.0554	3.8	(0,0,2)
15.39	5.7589	8.1	(1,0,1)
15.62	5.6742	1.5	(1,0,-2)
21.24	4.1840	1.3	(1,0,2)
21.62	4.1108	3.3	(0,1,-1)
21.85	4.0686	4.4	(0,1,0)
21.96	4.0469	6.7	(2,0,-1)
22.02	4.0369	1.6	(0,0,3)
23.07	3.8554	5.3	(2,0,0)
23.28	3.8213	3.3	(2,0,-2)
23.81	3.7378	2.1	(0,1,-2)
24.02	3.7055	3.0	(1,1,-1)
24.19	3.6791	3.3	(1,-1,0)
24.42	3.6446	2.8	(0,1,1)
24.98	3.5643	1.3	(1,1,-2)
25.05	3.5542	2.6	(1,-1,1)
25.28	3.5228	2.5	(1,1,0)
25.54	3.4872	1.4	(1,-1,-1)
26.31	3.3879	1.9	(2,0,1)
26.67	3.3419	13.4	(2,0,-3)
27.87	3.2007	5.8	(0,1,-3)

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Energy Properties

Formation Energy/atom

0.15420

eV/atom

Energy/atom

-3.54619

eV/atom

Energy above Hull

0.2282

eV/atom

Uncorrected Energy

-3.5849

eV/atom

Volume/atom

18.50

Å³

c/a Ratio

1.6003

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0042

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

0.490

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (1)

aaadzkno

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1100471

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1100471, 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   8.09487111
_cell_length_b   4.15123242
_cell_length_c   12.95388683
_cell_angle_alpha   101.05556719
_cell_angle_beta   107.46913722
_cell_angle_gamma   89.52085878
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   406.95288259
_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  0.05282200  0.25860600  0.98900200  1.0
  Mg  Mg1  1  0.56486700  0.96294800  0.40891300  1.0
  Mg  Mg2  1  0.68165700  0.55020900  0.58723100  1.0
  Mg  Mg3  1  0.29186900  0.46983500  0.40836400  1.0
  Mg  Mg4  1  0.26692400  0.85533700  0.17498200  1.0
  Mg  Mg5  1  0.58282900  0.65605700  0.79159800  1.0
  Mg  Mg6  1  0.11865800  0.60283100  0.67777000  1.0
  Mg  Mg7  1  0.88505400  0.46074400  0.40723700  1.0
  Mg  Mg8  1  0.79899500  0.78858700  0.04252000  1.0
  Mg  Mg9  1  0.31554100  0.72599100  0.92686400  1.0
  Si  Si10  1  0.58321000  0.23387400  0.94689500  1.0
  Si  Si11  1  0.40452000  0.30490900  0.06957300  1.0
  Si  Si12  1  0.15263300  0.03877500  0.51096000  1.0
  Si  Si13  1  0.88770900  0.03409400  0.56252000  1.0
  Si  Si14  1  0.83363500  0.12306300  0.74524200  1.0
  Si  Si15  1  0.99939300  0.35165500  0.19557900  1.0
  Si  Si16  1  0.72516900  0.86851600  0.23766800  1.0
  Si  Si17  1  0.47475700  0.07017800  0.62087700  1.0
  Si  Si18  1  0.34604300  0.14686500  0.77354300  1.0
  Si  Si19  1  0.53822100  0.38540400  0.26678500  1.0
  Si  Si20  1  0.04366100  0.92144100  0.30994400  1.0
  Si  Si21  1  0.94807200  0.68314000  0.84240500  1.0

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