Mg5Si6

Traditional Materials TRA

MP-ID: mp-1075399 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1075399

Elements

Sites

Density

2.4112

g/cm³

Volume

399.49

Å³

Cell a

14.8207

Cell b

14.8207

Cell c

6.8367

α Angle

82.48

β Angle

82.48

γ Angle

15.57

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
6.07	14.5554	5.1	(1,1,0)
12.16	7.2777	3.5	(2,2,0)
13.06	6.7768	4.9	(0,0,1)
15.13	5.8547	7.3	(1,1,-1)
18.29	4.8518	2.7	(3,3,0)
22.36	3.9769	11.8	(1,0,0)
23.93	3.7193	1.1	(3,3,-1)
23.99	3.7096	1.8	(2,1,0)
25.77	3.4572	1.1	(1,0,1)
26.19	3.4032	1.1	(1,0,-1)
26.20	3.4009	1.6	(1,1,2)
26.22	3.3985	4.0	(4,4,1)
26.30	3.3884	3.3	(0,0,2)
28.00	3.1869	2.4	(2,1,-1)
30.96	2.8883	2.0	(4,3,0)
32.57	2.7496	12.0	(4,3,1)
33.68	2.6613	2.4	(4,4,2)
34.22	2.6203	4.0	(3,3,-2)
34.46	2.6025	31.9	(1,0,2)
34.87	2.5733	100.0	(4,3,-1)
34.95	2.5672	24.1	(2,1,2)
35.10	2.5565	9.9	(1,0,-2)
35.65	2.5187	15.6	(5,4,0)
36.53	2.4599	76.4	(3,2,2)

Get direct link

Energy Properties

Formation Energy/atom

0.13597

eV/atom

Energy/atom

-3.56442

eV/atom

Energy above Hull

0.2100

eV/atom

Uncorrected Energy

-3.6031

eV/atom

Volume/atom

18.16

Å³

c/a Ratio

0.4613

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

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

0.502

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (2)

aaacjeyb aaaeaucx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075399

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075399, 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   14.82066031
_cell_length_b   14.82066031
_cell_length_c   6.83674229
_cell_angle_alpha   82.47889950
_cell_angle_beta   82.47889950
_cell_angle_gamma   15.56761837
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   399.48806795
_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  0.69959200  0.69959200  0.19039800  1.0
  Mg  Mg1  1  0.44177300  0.44177300  0.42767500  1.0
  Mg  Mg2  1  0.02406900  0.02406900  0.49331900  1.0
  Mg  Mg3  1  0.86313900  0.86313900  0.27850900  1.0
  Mg  Mg4  1  0.27193300  0.27193300  0.34947600  1.0
  Mg  Mg5  1  0.06497900  0.06497900  0.91458000  1.0
  Mg  Mg6  1  0.97085900  0.97085900  0.09618000  1.0
  Mg  Mg7  1  0.90895300  0.90895300  0.74869500  1.0
  Mg  Mg8  1  0.23067900  0.23067900  0.84439600  1.0
  Mg  Mg9  1  0.14864500  0.14864500  0.51529100  1.0
  Si  Si10  1  0.65080200  0.65080200  0.83069100  1.0
  Si  Si11  1  0.71573700  0.71573700  0.56740300  1.0
  Si  Si12  1  0.41296300  0.41296300  0.04229200  1.0
  Si  Si13  1  0.48515500  0.48515500  0.78812800  1.0
  Si  Si14  1  0.14273300  0.14273300  0.08773100  1.0
  Si  Si15  1  0.78835800  0.78835800  0.01987800  1.0
  Si  Si16  1  0.34642100  0.34642100  0.58977300  1.0
  Si  Si17  1  0.52742100  0.52742100  0.18316200  1.0
  Si  Si18  1  0.60126800  0.60126800  0.28840300  1.0
  Si  Si19  1  0.79461800  0.79461800  0.64211600  1.0
  Si  Si20  1  0.33702100  0.33702100  0.95636200  1.0
  Si  Si21  1  0.58357500  0.58357500  0.64191200  1.0

Get direct link