Mg5Si6

Traditional Materials TRA

MP-ID: mp-1075505 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1075505

Elements

Sites

Density

2.3225

g/cm³

Volume

414.74

Å³

Cell a

5.2172

Cell b

5.8873

Cell c

13.6676

α Angle

84.38

β Angle

85.29

γ Angle

84.51

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
6.52	13.5651	6.1	(0,0,1)
13.05	6.7825	9.7	(0,0,2)
15.18	5.8360	2.4	(0,1,0)
15.98	5.5470	8.3	(0,1,1)
17.08	5.1924	4.4	(0,1,-1)
17.12	5.1792	6.4	(1,0,0)
17.88	4.9615	22.6	(1,0,1)
18.78	4.7243	16.5	(1,0,-1)
19.63	4.5217	13.3	(0,0,3)
20.80	4.2704	5.8	(1,0,2)
21.91	4.0559	4.2	(1,1,0)
22.10	4.0214	4.6	(1,1,1)
23.64	3.7633	3.8	(1,1,-1)
23.77	3.7428	2.7	(0,1,3)
23.96	3.7141	6.9	(1,-1,0)
24.17	3.6822	3.4	(1,1,2)
24.82	3.5870	3.1	(1,-1,-1)
24.89	3.5776	1.8	(1,-1,1)
26.28	3.3913	11.7	(0,0,4)
26.94	3.3095	2.1	(1,1,-2)
27.12	3.2886	17.9	(1,0,-3)
27.32	3.2647	5.6	(1,-1,-2)
27.44	3.2507	9.8	(1,-1,2)
29.23	3.0552	2.8	(0,1,4)

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Energy Properties

Formation Energy/atom

0.14201

eV/atom

Energy/atom

-3.55838

eV/atom

Energy above Hull

0.2161

eV/atom

Uncorrected Energy

-3.5971

eV/atom

Volume/atom

18.85

Å³

c/a Ratio

2.6197

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

0.498

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (2)

aaacjfcn aaadzsnh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075505

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075505, 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   5.21722600
_cell_length_b   5.88731924
_cell_length_c   13.66759676
_cell_angle_alpha   84.37642243
_cell_angle_beta   85.28698788
_cell_angle_gamma   84.50506003
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   414.74245690
_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  0.92228200  0.31317700  0.97723600  1.0
  Mg  Mg1  1  0.94022400  0.31018800  0.39345200  1.0
  Mg  Mg2  1  0.63433100  0.70285900  0.27925500  1.0
  Mg  Mg3  1  0.18458400  0.20095500  0.72981100  1.0
  Mg  Mg4  1  0.69839400  0.50456700  0.77201100  1.0
  Mg  Mg5  1  0.94480700  0.80528600  0.07536500  1.0
  Mg  Mg6  1  0.44969100  0.23163900  0.52143400  1.0
  Mg  Mg7  1  0.38056800  0.71283800  0.60920900  1.0
  Mg  Mg8  1  0.41493400  0.93740400  0.91841900  1.0
  Mg  Mg9  1  0.40413600  0.11590800  0.12381700  1.0
  Si  Si10  1  0.46584100  0.64156100  0.08688200  1.0
  Si  Si11  1  0.41987000  0.41004000  0.95401400  1.0
  Si  Si12  1  0.96317200  0.03572500  0.57145600  1.0
  Si  Si13  1  0.81618400  0.79922600  0.45429800  1.0
  Si  Si14  1  0.87849900  0.17014900  0.19880500  1.0
  Si  Si15  1  0.92315200  0.91329000  0.86767600  1.0
  Si  Si16  1  0.91609100  0.47140000  0.57717400  1.0
  Si  Si17  1  0.18094100  0.51349900  0.22782500  1.0
  Si  Si18  1  0.46887600  0.21694300  0.31988500  1.0
  Si  Si19  1  0.18183700  0.58832300  0.81832400  1.0
  Si  Si20  1  0.67899800  0.00639200  0.71883900  1.0
  Si  Si21  1  0.12895800  0.89500300  0.30844400  1.0

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