Mg5Si6

Traditional Materials TRA

MP-ID: mp-1075483 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1075483

Elements

Sites

Density

2.4543

g/cm³

Volume

392.47

Å³

Cell a

5.0734

Cell b

5.4798

Cell c

14.3405

α Angle

96.49

β Angle

97.56

γ Angle

90.97

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
6.26	14.1194	12.0	(0,0,1)
12.54	7.0597	4.5	(0,0,2)
16.29	5.4418	7.7	(0,1,0)
16.76	5.2883	1.3	(0,1,-1)
17.64	5.0267	18.4	(1,0,0)
17.92	4.9503	4.8	(1,0,-1)
18.86	4.7065	1.3	(0,0,3)
19.40	4.5749	15.6	(0,1,-2)
19.53	4.5465	14.3	(1,0,1)
20.26	4.3823	14.5	(1,0,-2)
21.75	4.0863	5.5	(0,1,2)
23.06	3.8572	4.0	(1,0,2)
23.51	3.7842	7.6	(0,1,-3)
24.11	3.6919	4.5	(1,0,-3)
24.20	3.6784	2.9	(1,1,-1)
24.42	3.6455	4.5	(1,-1,-1)
24.67	3.6093	4.1	(1,-1,1)
25.23	3.5299	2.1	(0,0,4)
26.37	3.3800	2.9	(1,1,1)
26.67	3.3420	2.2	(1,-1,-2)
27.65	3.2262	1.3	(1,0,3)
30.16	2.9636	2.3	(1,-1,-3)
30.77	2.9061	4.4	(1,-1,3)
31.69	2.8239	6.0	(0,0,5)

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Energy Properties

Formation Energy/atom

0.16865

eV/atom

Energy/atom

-3.53174

eV/atom

Energy above Hull

0.2427

eV/atom

Uncorrected Energy

-3.5705

eV/atom

Volume/atom

17.84

Å³

c/a Ratio

2.8266

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

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

0.480

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (2)

aaacjfbk aaaeanww

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075483

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075483, 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   5.07335300
_cell_length_b   5.47977456
_cell_length_c   14.34047876
_cell_angle_alpha   96.49187286
_cell_angle_beta   97.55877517
_cell_angle_gamma   90.96770489
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   392.47453564
_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  0.23901800  0.92260000  0.01349700  1.0
  Mg  Mg1  1  0.28510400  0.89992300  0.62510300  1.0
  Mg  Mg2  1  0.82916100  0.90222100  0.74580800  1.0
  Mg  Mg3  1  0.11571300  0.02204400  0.26373800  1.0
  Mg  Mg4  1  0.60571200  0.70691400  0.24998800  1.0
  Mg  Mg5  1  0.72380200  0.16699600  0.93586800  1.0
  Mg  Mg6  1  0.22237900  0.35061300  0.49790600  1.0
  Mg  Mg7  1  0.66815300  0.27958000  0.37416100  1.0
  Mg  Mg8  1  0.03742000  0.44105100  0.12392900  1.0
  Mg  Mg9  1  0.19791500  0.39493900  0.87491700  1.0
  Si  Si10  1  0.71157800  0.65149000  0.90334900  1.0
  Si  Si11  1  0.50228000  0.49753500  0.05551600  1.0
  Si  Si12  1  0.91984100  0.84114400  0.43614400  1.0
  Si  Si13  1  0.74351900  0.61396200  0.56392500  1.0
  Si  Si14  1  0.34634800  0.87734900  0.82516400  1.0
  Si  Si15  1  0.78135400  0.87805300  0.08724600  1.0
  Si  Si16  1  0.41356300  0.84526300  0.43335900  1.0
  Si  Si17  1  0.60768400  0.39005500  0.73010500  1.0
  Si  Si18  1  0.09764400  0.43164800  0.68504500  1.0
  Si  Si19  1  0.54172000  0.19319500  0.17653600  1.0
  Si  Si20  1  0.14709000  0.52582900  0.32059600  1.0
  Si  Si21  1  0.75937200  0.16396300  0.57446800  1.0

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