Mg5Si6

Traditional Materials TRA

MP-ID: mp-1075578 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1075578

Elements

Sites

Density

2.4305

g/cm³

Volume

396.31

Å³

Cell a

5.1658

Cell b

5.6957

Cell c

13.7828

α Angle

98.74

β Angle

96.12

γ Angle

95.02

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
13.10	6.7606	12.0	(0,0,2)
16.12	5.4985	1.7	(0,1,-1)
17.36	5.1077	4.9	(1,0,0)
18.86	4.7046	2.8	(0,1,-2)
19.31	4.5966	7.0	(1,0,1)
19.70	4.5071	1.5	(0,0,3)
20.48	4.3374	1.3	(1,0,-2)
23.07	3.8557	2.3	(1,0,2)
24.42	3.6452	1.7	(1,1,-1)
25.80	3.4537	2.4	(1,1,-2)
27.95	3.1921	2.8	(1,0,3)
28.54	3.1279	8.0	(0,1,-4)
29.87	2.9916	2.0	(1,0,-4)
31.57	2.8341	2.8	(0,2,-1)
31.97	2.7991	2.8	(0,2,0)
32.57	2.7493	7.4	(0,2,-2)
33.11	2.7053	6.2	(0,1,4)
33.13	2.7043	5.0	(0,0,5)
33.53	2.6730	1.1	(1,0,4)
33.74	2.6564	1.0	(0,2,1)
34.40	2.6070	8.7	(0,1,-5)
34.42	2.6058	1.4	(1,-1,4)
34.79	2.5790	9.4	(1,1,3)
34.87	2.5730	1.9	(0,2,-3)

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Energy Properties

Formation Energy/atom

0.18761

eV/atom

Energy/atom

-3.51278

eV/atom

Energy above Hull

0.2617

eV/atom

Uncorrected Energy

-3.5515

eV/atom

Volume/atom

18.01

Å³

c/a Ratio

2.6681

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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

0.467

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (2)

aaacjfei aaaeambn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075578

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075578, 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   5.16578800
_cell_length_b   5.69570468
_cell_length_c   13.78282421
_cell_angle_alpha   98.74198805
_cell_angle_beta   96.12233795
_cell_angle_gamma   95.01944509
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   396.30699763
_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  0.23687800  0.98012300  0.15837700  1.0
  Mg  Mg1  1  0.44495600  0.56477600  0.49679700  1.0
  Mg  Mg2  1  0.78496200  0.97462800  0.63463400  1.0
  Mg  Mg3  1  0.07973700  0.19472900  0.35898000  1.0
  Mg  Mg4  1  0.70792000  0.03416000  0.03456200  1.0
  Mg  Mg5  1  0.84470600  0.74545100  0.81302700  1.0
  Mg  Mg6  1  0.97004400  0.45171400  0.59683400  1.0
  Mg  Mg7  1  0.93012300  0.70644300  0.40459000  1.0
  Mg  Mg8  1  0.43268700  0.47139200  0.09823000  1.0
  Mg  Mg9  1  0.91459200  0.52892900  0.99064200  1.0
  Si  Si10  1  0.38226700  0.66842300  0.90195200  1.0
  Si  Si11  1  0.18087900  0.03857800  0.96243300  1.0
  Si  Si12  1  0.56264500  0.04853300  0.43103900  1.0
  Si  Si13  1  0.25854400  0.05727200  0.55967700  1.0
  Si  Si14  1  0.61728800  0.22335500  0.82035200  1.0
  Si  Si15  1  0.96664900  0.48343800  0.19132800  1.0
  Si  Si16  1  0.59699100  0.30830300  0.28968600  1.0
  Si  Si17  1  0.32256600  0.79734200  0.72874800  1.0
  Si  Si18  1  0.50283700  0.40557900  0.67435800  1.0
  Si  Si19  1  0.39316300  0.68551700  0.30744200  1.0
  Si  Si20  1  0.75291200  0.85821900  0.21863100  1.0
  Si  Si21  1  0.12005300  0.26936500  0.82416900  1.0

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