Mg5Si6

Traditional Materials TRA

MP-ID: mp-1075495 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1075495

Elements

Sites

Density

2.3962

g/cm³

Volume

401.98

Å³

Cell a

4.0736

Cell b

8.0946

Cell c

12.8247

α Angle

105.36

β Angle

99.12

γ Angle

90.65

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
7.25	12.1916	1.2	(0,0,1)
11.35	7.7930	9.4	(0,1,0)
11.71	7.5580	10.0	(0,1,-1)
14.53	6.0958	3.8	(0,0,2)
15.85	5.5900	1.2	(0,1,-2)
20.79	4.2736	1.1	(0,1,2)
21.76	4.0841	2.5	(0,1,-3)
21.87	4.0639	10.4	(0,0,3)
22.12	4.0195	1.8	(1,0,-1)
22.14	4.0157	3.4	(1,0,0)
23.54	3.7790	3.5	(0,2,-2)
24.36	3.6541	1.1	(1,-1,0)
24.42	3.6458	1.6	(1,0,-2)
24.47	3.6374	1.6	(1,0,1)
24.58	3.6212	1.5	(1,1,-1)
25.26	3.5254	2.0	(1,-1,-1)
25.52	3.4908	3.7	(1,1,0)
25.82	3.4510	5.8	(0,2,1)
27.09	3.2918	4.8	(0,2,-3)
27.36	3.2602	2.3	(0,1,3)
28.42	3.1410	2.2	(0,1,-4)
28.51	3.1307	6.6	(1,0,-3)
28.59	3.1218	4.6	(1,0,2)
30.38	2.9421	3.8	(0,2,2)

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Energy Properties

Formation Energy/atom

0.16414

eV/atom

Energy/atom

-3.53625

eV/atom

Energy above Hull

0.2382

eV/atom

Uncorrected Energy

-3.5750

eV/atom

Volume/atom

18.27

Å³

c/a Ratio

3.1483

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0077

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

0.483

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (2)

aaacjfbq aaaeatii

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075495

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075495, 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   4.07357700
_cell_length_b   8.09462512
_cell_length_c   12.82471251
_cell_angle_alpha   105.36428508
_cell_angle_beta   99.12133507
_cell_angle_gamma   90.65387461
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   401.97911571
_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  0.25599900  0.85746700  0.98993100  1.0
  Mg  Mg1  1  0.97155900  0.86535200  0.42056100  1.0
  Mg  Mg2  1  0.56488200  0.91109700  0.61399300  1.0
  Mg  Mg3  1  0.46712500  0.13956000  0.40995200  1.0
  Mg  Mg4  1  0.84757200  0.93909000  0.18459100  1.0
  Mg  Mg5  1  0.64520900  0.25643200  0.76175100  1.0
  Mg  Mg6  1  0.58446200  0.54242700  0.66243500  1.0
  Mg  Mg7  1  0.46231800  0.55851900  0.40287700  1.0
  Mg  Mg8  1  0.76544600  0.15778100  0.00606200  1.0
  Mg  Mg9  1  0.74697600  0.57124000  0.97804200  1.0
  Si  Si10  1  0.21967900  0.31490400  0.91446900  1.0
  Si  Si11  1  0.31077400  0.43584400  0.10865700  1.0
  Si  Si12  1  0.01095500  0.37160100  0.48731100  1.0
  Si  Si13  1  0.03147800  0.67332900  0.56257600  1.0
  Si  Si14  1  0.17898800  0.01167700  0.80530600  1.0
  Si  Si15  1  0.34141100  0.18259600  0.17576500  1.0
  Si  Si16  1  0.87414600  0.57639900  0.21555800  1.0
  Si  Si17  1  0.06883800  0.16629100  0.59546700  1.0
  Si  Si18  1  0.15823300  0.53218200  0.81566300  1.0
  Si  Si19  1  0.38806700  0.78516500  0.27045100  1.0
  Si  Si20  1  0.90789500  0.30205000  0.28752600  1.0
  Si  Si21  1  0.69104800  0.84923200  0.82752900  1.0

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