Mg5Si6

Traditional Materials TRA

MP-ID: mp-1075385 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1075385

Elements

Sites

Density

2.4144

g/cm³

Volume

398.95

Å³

Cell a

5.1753

Cell b

5.8109

Cell c

13.7518

α Angle

100.82

β Angle

92.14

γ Angle

100.02

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
6.56	13.4716	1.2	(0,0,1)
13.14	6.7358	9.3	(0,0,2)
15.87	5.5846	1.1	(0,1,-1)
17.45	5.0829	7.3	(1,0,0)
18.20	4.8738	2.3	(1,0,-1)
18.29	4.8499	1.6	(0,1,1)
18.48	4.8019	1.5	(0,1,-2)
19.10	4.6458	5.4	(1,0,1)
19.77	4.4905	1.7	(0,0,3)
22.54	3.9445	1.3	(0,1,2)
22.67	3.9229	2.8	(1,0,2)
22.79	3.9016	2.3	(0,1,-3)
22.88	3.8877	1.1	(1,-1,-1)
26.10	3.4139	1.7	(1,-1,-2)
28.08	3.1776	5.3	(0,1,-4)
30.51	2.9303	2.4	(1,-1,-3)
30.77	2.9062	1.6	(1,0,-4)
31.00	2.8850	2.9	(1,1,2)
31.26	2.8609	5.2	(0,2,-1)
31.91	2.8048	9.6	(0,2,0)
32.69	2.7392	3.4	(1,-1,4)
33.17	2.7005	1.3	(1,-2,1)
33.25	2.6943	2.6	(0,0,5)
33.52	2.6731	8.9	(1,-2,0)

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Energy Properties

Formation Energy/atom

0.18285

eV/atom

Energy/atom

-3.51753

eV/atom

Energy above Hull

0.2569

eV/atom

Uncorrected Energy

-3.5563

eV/atom

Volume/atom

18.13

Å³

c/a Ratio

2.6572

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

0.471

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (2)

aaacjexu aaaeappt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075385

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075385, 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   5.17529600
_cell_length_b   5.81089154
_cell_length_c   13.75177951
_cell_angle_alpha   100.82351499
_cell_angle_beta   92.14470642
_cell_angle_gamma   100.02166980
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   398.95151927
_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  0.29485400  0.92267900  0.16531100  1.0
  Mg  Mg1  1  0.40438300  0.57803300  0.50651000  1.0
  Mg  Mg2  1  0.75816600  0.96520000  0.63459700  1.0
  Mg  Mg3  1  0.07745400  0.20777900  0.35422700  1.0
  Mg  Mg4  1  0.81192000  0.01494200  0.05735400  1.0
  Mg  Mg5  1  0.87290800  0.89174900  0.83350900  1.0
  Mg  Mg6  1  0.88349000  0.42629000  0.57960000  1.0
  Mg  Mg7  1  0.92951400  0.72670500  0.41181400  1.0
  Mg  Mg8  1  0.46694300  0.42377400  0.09200400  1.0
  Mg  Mg9  1  0.97312400  0.50256300  0.97078600  1.0
  Si  Si10  1  0.48619500  0.62161400  0.91809000  1.0
  Si  Si11  1  0.30262500  0.98147300  0.96956100  1.0
  Si  Si12  1  0.53905900  0.03769300  0.42657800  1.0
  Si  Si13  1  0.28153600  0.12774300  0.56668300  1.0
  Si  Si14  1  0.40997300  0.15736300  0.82424000  1.0
  Si  Si15  1  0.98822700  0.46388200  0.18536600  1.0
  Si  Si16  1  0.60938500  0.29325800  0.29305400  1.0
  Si  Si17  1  0.23412600  0.83168300  0.68203000  1.0
  Si  Si18  1  0.47764200  0.50264900  0.71963300  1.0
  Si  Si19  1  0.39495800  0.63778500  0.30855200  1.0
  Si  Si20  1  0.78737900  0.81963100  0.22259400  1.0
  Si  Si21  1  0.01954100  0.36178200  0.77439700  1.0

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