Mg5Si6

Traditional Materials TRA

MP-ID: mp-1075475 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1075475

Elements

Sites

Density

2.4534

g/cm³

Volume

392.62

Å³

Cell a

5.3024

Cell b

5.5237

Cell c

13.6003

α Angle

90.62

β Angle

96.86

γ Angle

96.74

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
6.55	13.4986	4.1	(0,0,1)
13.12	6.7493	8.8	(0,0,2)
16.16	5.4838	3.2	(0,1,0)
17.30	5.1258	4.2	(0,1,-1)
17.43	5.0867	4.1	(1,0,-1)
18.94	4.6860	1.1	(1,0,1)
19.73	4.4996	3.3	(0,0,3)
20.18	4.3995	2.2	(1,0,-2)
20.61	4.3095	1.3	(0,1,-2)
21.13	4.2045	1.7	(0,1,2)
22.05	4.0318	2.8	(1,-1,0)
24.90	3.5759	1.5	(1,1,0)
25.12	3.5452	3.3	(1,1,-1)
25.93	3.4363	3.8	(0,1,3)
26.41	3.3745	3.3	(1,1,1)
27.69	3.2218	2.0	(1,0,3)
28.59	3.1218	1.3	(1,-1,-3)
29.72	3.0065	2.3	(1,0,-4)
30.34	2.9461	4.4	(1,1,-3)
30.87	2.8963	4.6	(1,-1,3)
31.48	2.8423	2.0	(0,1,4)
32.66	2.7419	9.4	(0,2,0)
33.18	2.7003	1.7	(0,2,-1)
33.18	2.6997	13.4	(0,0,5)

Get direct link

Energy Properties

Formation Energy/atom

0.16071

eV/atom

Energy/atom

-3.53967

eV/atom

Energy above Hull

0.2348

eV/atom

Uncorrected Energy

-3.5784

eV/atom

Volume/atom

17.85

Å³

c/a Ratio

2.5650

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

0.485

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (2)

aaacjfbp aaaeawud

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075475

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075475, 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   5.30234900
_cell_length_b   5.52369925
_cell_length_c   13.60032598
_cell_angle_alpha   90.61970824
_cell_angle_beta   96.86109168
_cell_angle_gamma   96.74315605
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   392.62122136
_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  0.86821100  0.90175400  0.03014200  1.0
  Mg  Mg1  1  0.41119800  0.17449200  0.31690600  1.0
  Mg  Mg2  1  0.95067800  0.49048600  0.61514400  1.0
  Mg  Mg3  1  0.12214600  0.90872900  0.46328700  1.0
  Mg  Mg4  1  0.64955100  0.53786500  0.18702900  1.0
  Mg  Mg5  1  0.81495000  0.65410500  0.83000600  1.0
  Mg  Mg6  1  0.47336600  0.78973600  0.65556300  1.0
  Mg  Mg7  1  0.94634200  0.39771400  0.38357300  1.0
  Mg  Mg8  1  0.29433900  0.55306600  0.99725200  1.0
  Mg  Mg9  1  0.37703400  0.02606300  0.87980300  1.0
  Si  Si10  1  0.76920400  0.38732100  0.00226900  1.0
  Si  Si11  1  0.09303600  0.31009500  0.14567700  1.0
  Si  Si12  1  0.39271500  0.41350200  0.50410700  1.0
  Si  Si13  1  0.67193700  0.07388300  0.51416200  1.0
  Si  Si14  1  0.27009900  0.50750700  0.80399500  1.0
  Si  Si15  1  0.40262200  0.98823200  0.11754800  1.0
  Si  Si16  1  0.57590000  0.71308900  0.38952100  1.0
  Si  Si17  1  0.49504600  0.28123100  0.69938300  1.0
  Si  Si18  1  0.00346200  0.99033600  0.65956400  1.0
  Si  Si19  1  0.19364200  0.71113300  0.24267400  1.0
  Si  Si20  1  0.84189200  0.02498700  0.23938500  1.0
  Si  Si21  1  0.88263200  0.15742000  0.81938300  1.0

Get direct link