Mg5Si6

Traditional Materials TRA

MP-ID: mp-1075469 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1075469

Elements

Sites

Density

2.3833

g/cm³

Volume

404.17

Å³

Cell a

15.4159

Cell b

15.4159

Cell c

6.8245

α Angle

79.84

β Angle

79.84

γ Angle

14.67

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
5.87	15.0458	5.2	(1,1,0)
11.76	7.5229	1.4	(2,2,0)
13.18	6.7156	7.1	(0,0,1)
15.38	5.7628	18.7	(1,1,-1)
17.68	5.0153	3.4	(3,3,0)
19.22	4.6183	6.5	(2,2,-1)
20.12	4.4123	2.2	(3,3,1)
22.78	3.9029	8.8	(1,0,0)
23.65	3.7615	2.3	(4,4,0)
24.29	3.6641	4.2	(2,1,0)
24.99	3.5631	3.1	(4,4,1)
26.14	3.4088	2.6	(1,0,1)
26.55	3.3578	2.6	(0,0,2)
26.68	3.3411	1.9	(1,0,-1)
27.07	3.2942	2.5	(3,2,0)
27.09	3.2920	2.6	(2,2,2)
28.24	3.1599	1.6	(1,1,-2)
28.50	3.1321	2.5	(2,1,-1)
29.01	3.0784	1.3	(3,2,1)
29.26	3.0525	1.1	(3,3,2)
30.80	2.9030	3.3	(4,3,0)
31.04	2.8814	1.0	(2,2,-2)
32.09	2.7896	1.7	(4,3,1)
32.43	2.7608	4.3	(4,4,2)

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Energy Properties

Formation Energy/atom

0.15106

eV/atom

Energy/atom

-3.54933

eV/atom

Energy above Hull

0.2251

eV/atom

Uncorrected Energy

-3.5881

eV/atom

Volume/atom

18.37

Å³

c/a Ratio

0.4427

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

0.492

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (2)

aaacjfbg aaadzkwd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075469

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075469, 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   15.41585900
_cell_length_b   15.41585900
_cell_length_c   6.82448106
_cell_angle_alpha   79.83696291
_cell_angle_beta   79.83696291
_cell_angle_gamma   14.66950230
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   404.16501147
_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  0.24778100  0.24778100  0.14051600  1.0
  Mg  Mg1  1  0.50880600  0.50880600  0.97801600  1.0
  Mg  Mg2  1  0.93105200  0.93105200  0.84420800  1.0
  Mg  Mg3  1  0.08515300  0.08515300  0.10054800  1.0
  Mg  Mg4  1  0.67708800  0.67708800  0.00100000  1.0
  Mg  Mg5  1  0.34803900  0.34803900  0.94290700  1.0
  Mg  Mg6  1  0.97007200  0.97007200  0.32618200  1.0
  Mg  Mg7  1  0.04608800  0.04608800  0.63912300  1.0
  Mg  Mg8  1  0.72060300  0.72060300  0.48380000  1.0
  Mg  Mg9  1  0.30922100  0.30922100  0.50293500  1.0
  Si  Si10  1  0.80308600  0.80308600  0.20621800  1.0
  Si  Si11  1  0.23067800  0.23067800  0.76114800  1.0
  Si  Si12  1  0.53719000  0.53719000  0.33416800  1.0
  Si  Si13  1  0.47973500  0.47973500  0.61770400  1.0
  Si  Si14  1  0.77993900  0.77993900  0.84537100  1.0
  Si  Si15  1  0.15959100  0.15959100  0.33331100  1.0
  Si  Si16  1  0.60398600  0.60398600  0.78647000  1.0
  Si  Si17  1  0.41898900  0.41898900  0.15427500  1.0
  Si  Si18  1  0.87548700  0.87548700  0.34006300  1.0
  Si  Si19  1  0.15473500  0.15473500  0.70392500  1.0
  Si  Si20  1  0.61073500  0.61073500  0.41671400  1.0
  Si  Si21  1  0.40110600  0.40110600  0.54139700  1.0

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