Mg6Si5

Traditional Materials TRA

MP-ID: mp-1073940 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg6Si5

MP-ID

mp-1073940

Elements

Sites

Density

2.2007

g/cm³

Volume

431.99

Å³

Cell a

5.3569

Cell b

6.0910

Cell c

13.7276

α Angle

100.97

β Angle

94.93

γ Angle

98.42

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
6.60	13.3839	24.1	(0,0,1)
13.23	6.6919	9.8	(0,0,2)
15.12	5.8592	2.9	(0,1,-1)
16.85	5.2626	18.5	(1,0,0)
17.37	5.1057	13.3	(1,0,-1)
17.64	5.0276	5.1	(0,1,1)
17.89	4.9593	15.7	(0,1,-2)
18.83	4.7131	8.2	(1,0,1)
19.90	4.4613	5.4	(0,0,3)
20.21	4.3946	2.7	(1,0,-2)
20.67	4.2975	3.2	(1,-1,0)
21.37	4.1580	2.0	(1,-1,1)
22.05	4.0315	2.3	(0,1,2)
22.06	4.0286	1.2	(1,-1,-1)
22.38	3.9729	3.9	(0,1,-3)
22.69	3.9195	6.9	(1,0,2)
23.99	3.7088	4.9	(1,-1,2)
24.47	3.6371	7.7	(1,1,0)
24.60	3.6187	1.6	(1,0,-3)
25.23	3.5300	6.7	(1,-1,-2)
26.64	3.3460	1.1	(0,0,4)
26.70	3.3385	14.2	(1,1,1)
27.44	3.2503	3.8	(0,1,3)
27.69	3.2219	1.8	(1,0,3)

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Energy Properties

Formation Energy/atom

0.10748

eV/atom

Energy/atom

-3.24792

eV/atom

Energy above Hull

0.1963

eV/atom

Uncorrected Energy

-3.2802

eV/atom

Volume/atom

19.64

Å³

c/a Ratio

2.5626

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0025

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.545

Element Family

N/A

Solute Fraction

0.455

Interstitial Fraction

0.455

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.721

Family

Mg-based Alloy

Matrix Element

Mg · 0.545

Related Tasks

Related computation task IDs (2)

aaacjcun aaadzkzt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073940

Reference Citation

The crystal structure and related material properties of Mg6Si5 were obtained from the Materials Project database (MP-ID: mp-1073940, 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_Mg6Si5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35687800
_cell_length_b   6.09099700
_cell_length_c   13.72759363
_cell_angle_alpha   100.96952847
_cell_angle_beta   94.93263032
_cell_angle_gamma   98.41722730
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6Si5
_chemical_formula_sum   'Mg12 Si10'
_cell_volume   431.99440228
_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  0.83296000  0.53609800  0.08132200  1.0
  Mg  Mg1  1  0.88758800  0.23369000  0.46806600  1.0
  Mg  Mg2  1  0.62002100  0.90424400  0.72216200  1.0
  Mg  Mg3  1  0.68194000  0.41649800  0.29350900  1.0
  Mg  Mg4  1  0.52562400  0.87370900  0.25814700  1.0
  Mg  Mg5  1  0.79203400  0.46173800  0.84190900  1.0
  Mg  Mg6  1  0.46778200  0.34174800  0.60732000  1.0
  Mg  Mg7  1  0.40254900  0.79050900  0.48758200  1.0
  Mg  Mg8  1  0.04120800  0.06948900  0.17451600  1.0
  Mg  Mg9  1  0.81002200  0.99496200  0.95046700  1.0
  Mg  Mg10  1  0.28242500  0.73838200  0.99509100  1.0
  Mg  Mg11  1  0.34353300  0.23914600  0.92605600  1.0
  Si  Si12  1  0.01865800  0.85087300  0.34384600  1.0
  Si  Si13  1  0.86851400  0.70089700  0.49834500  1.0
  Si  Si14  1  0.11052100  0.85182600  0.80498300  1.0
  Si  Si15  1  0.33317800  0.45875800  0.13187600  1.0
  Si  Si16  1  0.34694600  0.19212300  0.39948100  1.0
  Si  Si17  1  0.12856700  0.93638300  0.64303400  1.0
  Si  Si18  1  0.96292800  0.27954200  0.66650700  1.0
  Si  Si19  1  0.19366400  0.48603200  0.30777200  1.0
  Si  Si20  1  0.54418500  0.12474500  0.10798500  1.0
  Si  Si21  1  0.29816800  0.51882100  0.78654500  1.0

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