Mg5Si6

Traditional Materials TRA

MP-ID: mp-1075363 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1075363

Elements

Sites

Density

2.2439

g/cm³

Volume

429.26

Å³

Cell a

4.6307

Cell b

5.9885

Cell c

16.1805

α Angle

88.33

β Angle

86.25

γ Angle

73.50

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
5.47	16.1448	7.9	(0,0,1)
10.96	8.0724	4.2	(0,0,2)
15.43	5.7415	5.6	(0,1,0)
16.33	5.4285	3.6	(0,1,1)
16.44	5.3909	5.2	(0,1,-1)
18.87	4.7033	13.7	(0,1,2)
20.03	4.4320	3.7	(1,0,0)
20.46	4.3405	3.3	(1,0,1)
21.10	4.2104	3.2	(1,0,-1)
21.59	4.1165	2.0	(1,1,0)
21.94	4.0507	5.3	(1,1,1)
22.02	4.0362	6.6	(0,0,4)
22.30	3.9865	15.7	(1,0,2)
22.52	3.9482	7.1	(0,1,3)
22.63	3.9298	9.0	(1,1,-1)
22.77	3.9050	20.7	(0,1,-3)
23.47	3.7909	9.9	(1,0,-2)
23.63	3.7648	1.4	(1,1,2)
24.89	3.5768	1.5	(1,1,-2)
25.26	3.5259	5.3	(1,0,3)
26.41	3.3742	4.2	(1,1,3)
26.81	3.3253	3.8	(1,0,-3)
26.86	3.3192	17.7	(0,1,4)
27.15	3.2850	6.6	(0,1,-4)

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Energy Properties

Formation Energy/atom

0.13277

eV/atom

Energy/atom

-3.56761

eV/atom

Energy above Hull

0.2068

eV/atom

Uncorrected Energy

-3.6063

eV/atom

Volume/atom

19.51

Å³

c/a Ratio

3.4942

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

0.504

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (2)

aaacjexh aaadzipc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075363

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075363, 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   4.63065100
_cell_length_b   5.98845959
_cell_length_c   16.18044732
_cell_angle_alpha   88.33190525
_cell_angle_beta   86.25089386
_cell_angle_gamma   73.49884662
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   429.26484294
_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  0.07513200  0.68259400  0.02906800  1.0
  Mg  Mg1  1  0.82989500  0.52722100  0.36258200  1.0
  Mg  Mg2  1  0.50280600  0.22708700  0.69378100  1.0
  Mg  Mg3  1  0.27304500  0.96919200  0.34107300  1.0
  Mg  Mg4  1  0.93835600  0.83971500  0.20722100  1.0
  Mg  Mg5  1  0.24973700  0.39113200  0.86628400  1.0
  Mg  Mg6  1  0.20126200  0.68704400  0.53731500  1.0
  Mg  Mg7  1  0.95240800  0.23807500  0.54063400  1.0
  Mg  Mg8  1  0.65239600  0.38507100  0.11981000  1.0
  Mg  Mg9  1  0.61157100  0.78915400  0.81463100  1.0
  Si  Si10  1  0.46737500  0.97664500  0.96724200  1.0
  Si  Si11  1  0.67631900  0.49935200  0.95270300  1.0
  Si  Si12  1  0.74956100  0.96956900  0.42560000  1.0
  Si  Si13  1  0.54530000  0.95772500  0.56588200  1.0
  Si  Si14  1  0.94297700  0.06913900  0.92271200  1.0
  Si  Si15  1  0.47261700  0.89432200  0.11194700  1.0
  Si  Si16  1  0.35786300  0.48564200  0.27783300  1.0
  Si  Si17  1  0.74372100  0.61000400  0.64695700  1.0
  Si  Si18  1  0.16546000  0.66686900  0.72269900  1.0
  Si  Si19  1  0.39325200  0.35076600  0.42384200  1.0
  Si  Si20  1  0.17147600  0.22736100  0.19392100  1.0
  Si  Si21  1  0.02399900  0.06011600  0.77276200  1.0

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