Mg5Si6

Traditional Materials TRA

MP-ID: mp-1100474 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1100474

Elements

Sites

Density

2.3098

g/cm³

Volume

417.02

Å³

Cell a

4.3245

Cell b

6.9998

Cell c

13.9515

α Angle

88.87

β Angle

81.32

γ Angle

87.42

Space Group

P-1

Point Group

-1

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
12.66	6.9921	16.9	(0,1,0)
12.84	6.8953	13.9	(0,0,2)
14.13	6.2696	1.7	(0,1,1)
14.28	6.2036	6.3	(0,1,-1)
18.19	4.8777	3.5	(0,1,-2)
20.80	4.2711	23.3	(1,0,0)
20.83	4.2649	27.4	(1,0,1)
23.01	3.8644	6.0	(0,1,3)
26.21	3.3995	1.1	(0,2,1)
28.72	3.1084	2.0	(0,1,4)
28.78	3.1018	2.0	(0,2,-2)
28.82	3.0980	1.1	(1,1,-2)
29.03	3.0762	3.9	(0,1,-4)
30.64	2.9181	3.4	(1,0,-3)
30.79	2.9043	26.0	(1,0,4)
32.38	2.7653	1.3	(0,2,-3)
32.40	2.7636	12.3	(1,2,0)
32.46	2.7581	3.3	(0,0,5)
32.92	2.7210	10.8	(1,1,4)
33.02	2.7131	49.5	(1,1,-3)
33.52	2.6733	4.8	(1,-1,-3)
33.61	2.6661	58.0	(1,2,2)
33.82	2.6506	1.9	(1,-2,0)
33.89	2.6449	12.8	(1,-1,4)

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Energy Properties

Formation Energy/atom

0.11770

eV/atom

Energy/atom

-3.58269

eV/atom

Energy above Hull

0.1917

eV/atom

Uncorrected Energy

-3.6214

eV/atom

Volume/atom

18.96

Å³

c/a Ratio

3.2262

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0071

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.514

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (1)

aaacxshx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1100474

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1100474, 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   4.32446000
_cell_length_b   6.99980414
_cell_length_c   13.95147285
_cell_angle_alpha   88.86885090
_cell_angle_beta   81.32319117
_cell_angle_gamma   87.41750205
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   417.02306235
_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  0.37132900  0.80845200  0.76017300  1.0
  Mg  Mg1  1  0.62867100  0.19154800  0.23982700  1.0
  Mg  Mg2  1  0.21820200  0.00317400  0.09598600  1.0
  Mg  Mg3  1  0.03831100  0.36191700  0.39763700  1.0
  Mg  Mg4  1  0.96168900  0.63808300  0.60236300  1.0
  Mg  Mg5  1  0.78179800  0.99682600  0.90401400  1.0
  Mg  Mg6  1  0.14756100  0.50958100  0.16528900  1.0
  Mg  Mg7  1  0.11008600  0.87560900  0.35123200  1.0
  Mg  Mg8  1  0.88991400  0.12439100  0.64876800  1.0
  Mg  Mg9  1  0.85243900  0.49041900  0.83471100  1.0
  Si  Si10  1  0.30806500  0.17918900  0.80699900  1.0
  Si  Si11  1  0.44863900  0.43402800  0.69769600  1.0
  Si  Si12  1  0.55136100  0.56597200  0.30230400  1.0
  Si  Si13  1  0.69193500  0.82081100  0.19300100  1.0
  Si  Si14  1  0.25834000  0.69168700  0.95152900  1.0
  Si  Si15  1  0.43388400  0.89917400  0.56716700  1.0
  Si  Si16  1  0.41736200  0.35697600  0.53725400  1.0
  Si  Si17  1  0.74166000  0.30831300  0.04847100  1.0
  Si  Si18  1  0.28173600  0.33396700  0.96060900  1.0
  Si  Si19  1  0.58263800  0.64302400  0.46274600  1.0
  Si  Si20  1  0.56611600  0.10082600  0.43283300  1.0
  Si  Si21  1  0.71826400  0.66603300  0.03939100  1.0

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