Mg5Si6

Traditional Materials TRA

MP-ID: mp-1075360 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1075360

Elements

Sites

Density

2.3644

g/cm³

Volume

407.40

Å³

Cell a

4.3543

Cell b

7.3756

Cell c

12.7995

α Angle

97.19

β Angle

91.23

γ Angle

92.17

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
6.96	12.6944	11.7	(0,0,1)
12.11	7.3115	14.1	(0,1,0)
13.19	6.7123	5.2	(0,1,-1)
13.95	6.3472	4.1	(0,0,2)
17.31	5.1235	13.2	(0,1,-2)
19.64	4.5193	2.2	(0,1,2)
20.42	4.3497	22.3	(1,0,0)
20.99	4.2315	5.4	(0,0,3)
21.42	4.1485	1.1	(1,0,-1)
22.92	3.8806	4.9	(0,1,-3)
23.36	3.8072	3.2	(1,-1,0)
24.23	3.6728	1.5	(1,1,0)
24.35	3.6557	1.3	(0,2,0)
24.48	3.6370	3.7	(0,2,-1)
24.50	3.6330	1.1	(1,0,-2)
24.70	3.6048	3.3	(1,-1,-1)
25.62	3.4772	3.0	(0,1,3)
25.82	3.4501	1.4	(1,1,1)
26.20	3.4008	2.3	(0,2,1)
26.56	3.3562	4.0	(0,2,-2)
26.79	3.3280	1.1	(1,-1,2)
27.83	3.2053	3.9	(1,-1,-2)
28.12	3.1736	2.1	(0,0,4)
29.05	3.0738	1.8	(1,0,-3)

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Energy Properties

Formation Energy/atom

0.13804

eV/atom

Energy/atom

-3.56234

eV/atom

Energy above Hull

0.2121

eV/atom

Uncorrected Energy

-3.6011

eV/atom

Volume/atom

18.52

Å³

c/a Ratio

2.9395

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0025

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

0.500

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (2)

aaacjexa aaadzpyx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075360

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075360, 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   4.35433500
_cell_length_b   7.37557279
_cell_length_c   12.79945459
_cell_angle_alpha   97.18954715
_cell_angle_beta   91.22623525
_cell_angle_gamma   92.17156219
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   407.39707401
_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  0.43577100  0.99122600  0.03207900  1.0
  Mg  Mg1  1  0.44096100  0.93429700  0.47499800  1.0
  Mg  Mg2  1  0.95072400  0.65338600  0.33621300  1.0
  Mg  Mg3  1  0.02821900  0.50830000  0.69625200  1.0
  Mg  Mg4  1  0.91604100  0.82018500  0.85874400  1.0
  Mg  Mg5  1  0.95285800  0.27738800  0.16794000  1.0
  Mg  Mg6  1  0.94909100  0.27050500  0.44500200  1.0
  Mg  Mg7  1  0.96583600  0.07326300  0.66612000  1.0
  Mg  Mg8  1  0.97623600  0.25837000  0.91310200  1.0
  Mg  Mg9  1  0.93108000  0.65414900  0.05914600  1.0
  Si  Si10  1  0.47874600  0.37524700  0.04052900  1.0
  Si  Si11  1  0.41009000  0.58297300  0.90110800  1.0
  Si  Si12  1  0.94014400  0.73093200  0.54997800  1.0
  Si  Si13  1  0.44694700  0.55063800  0.49191800  1.0
  Si  Si14  1  0.22045900  0.03884500  0.28633700  1.0
  Si  Si15  1  0.43366000  0.03491700  0.82138800  1.0
  Si  Si16  1  0.45034900  0.28149300  0.58281700  1.0
  Si  Si17  1  0.47641600  0.36676200  0.31965300  1.0
  Si  Si18  1  0.40607100  0.58519900  0.19559400  1.0
  Si  Si19  1  0.53580700  0.32981500  0.77056200  1.0
  Si  Si20  1  0.47240600  0.78970200  0.67695300  1.0
  Si  Si21  1  0.68205200  0.89968200  0.21707000  1.0

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