Mg5Si6

Traditional Materials TRA

MP-ID: mp-1075405 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1075405

Elements

Sites

Density

2.3948

g/cm³

Volume

402.22

Å³

Cell a

14.5322

Cell b

14.5322

Cell c

7.0907

α Angle

78.11

β Angle

78.11

γ Angle

15.94

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
6.28	14.0769	1.9	(1,1,0)
12.58	7.0384	6.9	(2,2,0)
13.00	6.8083	4.9	(1,1,1)
15.37	5.7640	1.0	(1,1,-1)
15.97	5.5512	7.0	(2,2,1)
20.53	4.3266	3.6	(3,3,1)
22.29	3.9890	9.5	(1,0,0)
24.03	3.7028	2.9	(2,1,0)
25.03	3.5579	5.0	(3,3,-1)
25.14	3.5426	1.8	(1,1,2)
25.69	3.4677	2.9	(0,0,2)
25.90	3.4405	1.0	(4,4,1)
26.10	3.4146	1.4	(1,0,-1)
27.21	3.2770	2.8	(3,2,0)
27.75	3.2153	1.4	(1,1,-2)
28.65	3.1159	1.3	(3,3,2)
31.03	2.8820	2.7	(2,2,-2)
31.43	2.8467	4.4	(4,3,0)
31.58	2.8333	14.1	(3,2,-1)
31.78	2.8154	1.4	(5,5,0)
32.18	2.7813	6.2	(4,3,1)
33.74	2.6562	4.7	(1,0,2)
33.94	2.6416	16.2	(2,1,2)
34.78	2.5797	100.0	(1,0,-2)

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Energy Properties

Formation Energy/atom

0.11501

eV/atom

Energy/atom

-3.58537

eV/atom

Energy above Hull

0.1891

eV/atom

Uncorrected Energy

-3.6241

eV/atom

Volume/atom

18.28

Å³

c/a Ratio

0.4879

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0022

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

0.516

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (2)

aaacjeyd aaadzkmr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075405

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075405, 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   14.53223662
_cell_length_b   14.53223662
_cell_length_c   7.09065378
_cell_angle_alpha   78.10805872
_cell_angle_beta   78.10805872
_cell_angle_gamma   15.93902743
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   402.21951710
_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  0.36121800  0.36121800  0.04217300  1.0
  Mg  Mg1  1  0.10341700  0.10341700  0.43072800  1.0
  Mg  Mg2  1  0.68198400  0.68198400  0.17940500  1.0
  Mg  Mg3  1  0.52547900  0.52547900  0.69356200  1.0
  Mg  Mg4  1  0.93149900  0.93149900  0.78529700  1.0
  Mg  Mg5  1  0.29838700  0.29838700  0.48655100  1.0
  Mg  Mg6  1  0.63951100  0.63951100  0.70733400  1.0
  Mg  Mg7  1  0.56726900  0.56726900  0.15496000  1.0
  Mg  Mg8  1  0.88697700  0.88697700  0.36065500  1.0
  Mg  Mg9  1  0.80927600  0.80927600  0.81644400  1.0
  Si  Si10  1  0.80324600  0.80324600  0.20438700  1.0
  Si  Si11  1  0.37556000  0.37556000  0.65172900  1.0
  Si  Si12  1  0.07543700  0.07543700  0.83420100  1.0
  Si  Si13  1  0.13522600  0.13522600  0.02858800  1.0
  Si  Si14  1  0.25597900  0.25597900  0.14676500  1.0
  Si  Si15  1  0.45060800  0.45060800  0.09354300  1.0
  Si  Si16  1  0.00749100  0.00749100  0.41797600  1.0
  Si  Si17  1  0.19905000  0.19905000  0.45936100  1.0
  Si  Si18  1  0.73298300  0.73298300  0.63471300  1.0
  Si  Si19  1  0.45428600  0.45428600  0.44448600  1.0
  Si  Si20  1  0.00080700  0.00080700  0.06496200  1.0
  Si  Si21  1  0.21859900  0.21859900  0.86592000  1.0

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