Mg6Si5

Traditional Materials TRA

MP-ID: mp-1073910 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg6Si5

MP-ID

mp-1073910

Elements

Sites

Density

2.2341

g/cm³

Volume

425.54

Å³

Cell a

4.2609

Cell b

7.2054

Cell c

14.2630

α Angle

103.55

β Angle

91.10

γ Angle

90.90

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	13.8622	18.9	(0,0,1)
12.64	7.0034	6.8	(0,1,0)
12.75	6.9407	3.0	(0,1,-1)
15.46	5.7329	4.4	(0,1,1)
15.74	5.6312	1.7	(0,1,-2)
19.21	4.6207	1.8	(0,0,3)
20.03	4.4336	2.0	(0,1,2)
20.39	4.3552	3.6	(0,1,-3)
21.68	4.0985	3.4	(1,0,-1)
21.98	4.0447	3.1	(1,0,1)
24.42	3.6446	2.4	(1,-1,1)
24.62	3.6159	4.8	(1,1,-1)
24.69	3.6058	2.6	(1,1,0)
24.72	3.6017	12.9	(0,2,-1)
25.44	3.5017	3.1	(0,2,0)
25.46	3.4980	5.8	(0,1,3)
25.67	3.4704	1.4	(0,2,-2)
25.71	3.4655	6.3	(0,0,4)
25.87	3.4439	7.7	(0,1,-4)
27.70	3.2203	4.1	(0,2,1)
28.16	3.1691	3.8	(1,0,-3)
28.65	3.1158	3.4	(1,-1,-2)
28.84	3.0956	3.3	(1,0,3)
29.19	3.0592	3.7	(1,1,-3)

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Energy Properties

Formation Energy/atom

0.04952

eV/atom

Energy/atom

-3.30588

eV/atom

Energy above Hull

0.1384

eV/atom

Uncorrected Energy

-3.3382

eV/atom

Volume/atom

19.34

Å³

c/a Ratio

3.3474

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0024

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

0.760

Family

Mg-based Alloy

Matrix Element

Mg · 0.545

Related Tasks

Related computation task IDs (2)

aaacjcso aaadzjbu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073910

Reference Citation

The crystal structure and related material properties of Mg6Si5 were obtained from the Materials Project database (MP-ID: mp-1073910, 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   4.26088500
_cell_length_b   7.20543769
_cell_length_c   14.26298409
_cell_angle_alpha   103.54969324
_cell_angle_beta   91.09978780
_cell_angle_gamma   90.90442890
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6Si5
_chemical_formula_sum   'Mg12 Si10'
_cell_volume   425.53659522
_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  0.41896800  0.55007700  0.05394500  1.0
  Mg  Mg1  1  0.46098400  0.24004700  0.44458600  1.0
  Mg  Mg2  1  0.91155300  0.74222700  0.74684800  1.0
  Mg  Mg3  1  0.43491300  0.01005900  0.22060100  1.0
  Mg  Mg4  1  0.43761700  0.53257400  0.29219300  1.0
  Mg  Mg5  1  0.39614200  0.39733600  0.78656000  1.0
  Mg  Mg6  1  0.01474700  0.02192200  0.59259500  1.0
  Mg  Mg7  1  0.95539900  0.58703400  0.47332700  1.0
  Mg  Mg8  1  0.92617800  0.32048200  0.14499300  1.0
  Mg  Mg9  1  0.40964400  0.81300600  0.90233700  1.0
  Mg  Mg10  1  0.89551000  0.17824300  0.89777000  1.0
  Mg  Mg11  1  0.91961200  0.89403100  0.05699200  1.0
  Si  Si12  1  0.44586100  0.86197700  0.44100000  1.0
  Si  Si13  1  0.51302300  0.82366100  0.60753400  1.0
  Si  Si14  1  0.90620500  0.57139600  0.90860400  1.0
  Si  Si15  1  0.92437800  0.71108100  0.19960200  1.0
  Si  Si16  1  0.94715600  0.26417900  0.32468300  1.0
  Si  Si17  1  0.41488800  0.51215500  0.61147400  1.0
  Si  Si18  1  0.91317600  0.37286400  0.62422100  1.0
  Si  Si19  1  0.95047300  0.93343100  0.35745500  1.0
  Si  Si20  1  0.41653900  0.14340000  0.04237700  1.0
  Si  Si21  1  0.39060100  0.01516200  0.76668300  1.0

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