Mg6Si5

Traditional Materials TRA

MP-ID: mp-1073877 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg6Si5

MP-ID

mp-1073877

Elements

Sites

Density

2.3085

g/cm³

Volume

411.82

Å³

Cell a

5.0302

Cell b

5.9742

Cell c

14.0063

α Angle

89.28

β Angle

99.38

γ Angle

97.39

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
6.40	13.8187	29.4	(0,0,1)
12.81	6.9093	18.3	(0,0,2)
16.33	5.4284	2.6	(0,1,1)
18.02	4.9220	5.3	(1,0,0)
18.12	4.8952	10.6	(1,0,-1)
20.38	4.3578	2.7	(1,0,-2)
21.95	4.0497	6.4	(1,-1,0)
23.67	3.7586	2.5	(1,-1,1)
24.58	3.6216	2.1	(0,1,3)
25.00	3.5622	1.1	(1,1,-1)
26.56	3.3560	1.0	(1,1,1)
27.40	3.2551	1.3	(1,-1,-3)
28.62	3.1195	2.0	(1,0,3)
29.06	3.0724	1.1	(1,0,-4)
29.56	3.0221	1.6	(1,1,2)
29.73	3.0053	2.2	(1,1,-3)
29.83	2.9954	1.9	(0,1,-4)
30.17	2.9622	2.1	(0,2,0)
30.93	2.8914	1.9	(0,2,1)
31.82	2.8120	3.1	(1,-1,-4)
32.39	2.7637	15.3	(0,0,5)
33.00	2.7142	3.3	(0,2,2)
33.24	2.6953	7.9	(1,-2,0)
34.04	2.6334	27.8	(1,0,4)

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Energy Properties

Formation Energy/atom

0.17328

eV/atom

Energy/atom

-3.18212

eV/atom

Energy above Hull

0.2621

eV/atom

Uncorrected Energy

-3.2144

eV/atom

Volume/atom

18.72

Å³

c/a Ratio

2.7845

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

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

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

0.677

Family

Mg-based Alloy

Matrix Element

Mg · 0.545

Related Tasks

Related computation task IDs (2)

aaacjcsb aaadzlji

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073877

Reference Citation

The crystal structure and related material properties of Mg6Si5 were obtained from the Materials Project database (MP-ID: mp-1073877, 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   5.03016000
_cell_length_b   5.97421777
_cell_length_c   14.00632174
_cell_angle_alpha   89.27613106
_cell_angle_beta   99.37686819
_cell_angle_gamma   97.38594875
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6Si5
_chemical_formula_sum   'Mg12 Si10'
_cell_volume   411.82302968
_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  0.17235500  0.83714200  0.00986100  1.0
  Mg  Mg1  1  0.75003200  0.88148100  0.48785400  1.0
  Mg  Mg2  1  0.16681200  0.37020200  0.36167900  1.0
  Mg  Mg3  1  0.92757000  0.18419800  0.65345400  1.0
  Mg  Mg4  1  0.07009000  0.45527000  0.82934100  1.0
  Mg  Mg5  1  0.74326200  0.89707000  0.14456300  1.0
  Mg  Mg6  1  0.18302700  0.86894900  0.36336600  1.0
  Mg  Mg7  1  0.25088400  0.60282100  0.57531200  1.0
  Mg  Mg8  1  0.62467400  0.63552200  0.92354400  1.0
  Mg  Mg9  1  0.72965300  0.39898500  0.15052600  1.0
  Mg  Mg10  1  0.16326300  0.33696200  0.03488800  1.0
  Mg  Mg11  1  0.59707300  0.13509900  0.92009800  1.0
  Si  Si12  1  0.33272200  0.08528000  0.55274000  1.0
  Si  Si13  1  0.65499200  0.39690700  0.48953200  1.0
  Si  Si14  1  0.28472200  0.07398600  0.19489400  1.0
  Si  Si15  1  0.44957100  0.92272200  0.73510300  1.0
  Si  Si16  1  0.80562100  0.67701200  0.67443000  1.0
  Si  Si17  1  0.66994200  0.61582300  0.32189000  1.0
  Si  Si18  1  0.27195000  0.64718200  0.19493600  1.0
  Si  Si19  1  0.49808500  0.36501000  0.73554500  1.0
  Si  Si20  1  0.00753200  0.92846000  0.81803400  1.0
  Si  Si21  1  0.64960000  0.18758700  0.33200100  1.0

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