Mg6Si5

Traditional Materials TRA

MP-ID: mp-1073916 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg6Si5

MP-ID

mp-1073916

Elements

Sites

Density

2.2366

g/cm³

Volume

425.05

Å³

Cell a

4.5099

Cell b

6.8007

Cell c

13.8737

α Angle

90.19

β Angle

92.50

γ Angle

90.91

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
6.38	13.8604	15.6	(0,0,1)
12.77	6.9302	29.7	(0,0,2)
13.02	6.7998	1.7	(0,1,0)
14.49	6.1143	5.2	(0,1,-1)
14.53	6.0951	30.7	(0,1,1)
18.24	4.8633	11.4	(0,1,-2)
18.32	4.8440	3.7	(0,1,2)
19.21	4.6201	4.5	(0,0,3)
19.71	4.5051	5.8	(1,0,0)
20.46	4.3405	10.3	(1,0,-1)
21.00	4.2305	4.0	(1,0,1)
23.23	3.8286	7.2	(0,1,-3)
23.51	3.7837	5.0	(1,-1,0)
24.17	3.6825	2.0	(1,-1,-1)
24.49	3.6353	2.7	(1,1,-1)
24.60	3.6186	3.6	(1,-1,1)
25.71	3.4651	2.4	(0,0,4)
26.21	3.3999	3.1	(0,2,0)
26.45	3.3702	1.9	(1,-1,-2)
26.98	3.3050	1.4	(0,2,-1)
27.03	3.2983	1.7	(1,0,-3)
27.24	3.2738	1.3	(1,-1,2)
28.27	3.1573	5.9	(1,0,3)
28.87	3.0923	12.1	(0,1,-4)

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Energy Properties

Formation Energy/atom

0.13130

eV/atom

Energy/atom

-3.22410

eV/atom

Energy above Hull

0.2202

eV/atom

Uncorrected Energy

-3.2564

eV/atom

Volume/atom

19.32

Å³

c/a Ratio

3.0763

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

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

0.705

Family

Mg-based Alloy

Matrix Element

Mg · 0.545

Related Tasks

Related computation task IDs (2)

aaacjcsu aaadacja

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073916

Reference Citation

The crystal structure and related material properties of Mg6Si5 were obtained from the Materials Project database (MP-ID: mp-1073916, 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   4.50993500
_cell_length_b   6.80066179
_cell_length_c   13.87368795
_cell_angle_alpha   90.18800559
_cell_angle_beta   92.49976947
_cell_angle_gamma   90.91056502
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6Si5
_chemical_formula_sum   'Mg12 Si10'
_cell_volume   425.05157053
_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  0.20171300  0.30631400  0.02808200  1.0
  Mg  Mg1  1  0.75152900  0.32316900  0.49243100  1.0
  Mg  Mg2  1  0.24829500  0.51737400  0.34794200  1.0
  Mg  Mg3  1  0.22305000  0.18169900  0.64633600  1.0
  Mg  Mg4  1  0.52133400  0.81365500  0.80400300  1.0
  Mg  Mg5  1  0.71097800  0.52454500  0.16618700  1.0
  Mg  Mg6  1  0.23033800  0.01671500  0.41418800  1.0
  Mg  Mg7  1  0.28954000  0.62751400  0.56854300  1.0
  Mg  Mg8  1  0.02688300  0.05572400  0.86186000  1.0
  Mg  Mg9  1  0.70772800  0.02934800  0.10414700  1.0
  Mg  Mg10  1  0.19596300  0.76835000  0.01770600  1.0
  Mg  Mg11  1  0.08700000  0.50455500  0.83279600  1.0
  Si  Si12  1  0.70662100  0.96103800  0.57277000  1.0
  Si  Si13  1  0.75980500  0.71391500  0.44805500  1.0
  Si  Si14  1  0.22271500  0.83149500  0.21260400  1.0
  Si  Si15  1  0.66947300  0.53254600  0.96479900  1.0
  Si  Si16  1  0.72904200  0.44689000  0.68100900  1.0
  Si  Si17  1  0.73696200  0.21706100  0.30073000  1.0
  Si  Si18  1  0.21891400  0.20144100  0.21408600  1.0
  Si  Si19  1  0.98584400  0.80040900  0.70349300  1.0
  Si  Si20  1  0.54916400  0.27122700  0.83027100  1.0
  Si  Si21  1  0.72731500  0.85132300  0.29160100  1.0

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