Mg6Si5

Traditional Materials TRA

MP-ID: mp-1073935 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg6Si5

MP-ID

mp-1073935

Elements

Sites

Density

2.2888

g/cm³

Volume

415.36

Å³

Cell a

4.2281

Cell b

6.8607

Cell c

14.3344

α Angle

87.98

β Angle

88.31

γ Angle

89.59

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
6.17	14.3194	9.2	(0,0,1)
12.91	6.8563	5.1	(0,1,0)
14.13	6.2700	2.1	(0,1,1)
14.52	6.1014	1.3	(0,1,-1)
18.23	4.8676	1.3	(0,1,-2)
18.59	4.7732	4.3	(0,0,3)
21.75	4.0859	5.0	(1,0,1)
22.10	4.0215	4.7	(1,0,-1)
22.32	3.9832	11.1	(0,1,3)
23.07	3.8547	7.4	(0,1,-3)
24.14	3.6869	3.0	(1,0,2)
24.77	3.5937	2.2	(1,0,-2)
25.20	3.5347	3.4	(1,1,1)
25.64	3.4749	2.3	(1,-1,-1)
25.73	3.4628	1.8	(1,1,-1)
25.99	3.4281	6.1	(0,2,0)
27.19	3.2793	2.1	(1,1,2)
27.71	3.2199	3.3	(0,1,4)
28.18	3.1669	1.4	(1,1,-2)
28.53	3.1288	2.2	(0,1,-4)
28.62	3.1192	1.8	(1,0,-3)
30.40	2.9399	4.7	(1,1,3)
31.09	2.8770	4.7	(1,-1,3)
31.29	2.8590	8.8	(1,-1,-3)

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Energy Properties

Formation Energy/atom

0.07276

eV/atom

Energy/atom

-3.28264

eV/atom

Energy above Hull

0.1616

eV/atom

Uncorrected Energy

-3.3149

eV/atom

Volume/atom

18.88

Å³

c/a Ratio

3.3903

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

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

0.744

Family

Mg-based Alloy

Matrix Element

Mg · 0.545

Related Tasks

Related computation task IDs (2)

aaacjcum aaadzlzj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073935

Reference Citation

The crystal structure and related material properties of Mg6Si5 were obtained from the Materials Project database (MP-ID: mp-1073935, 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   4.22805900
_cell_length_b   6.86064627
_cell_length_c   14.33442902
_cell_angle_alpha   87.98484593
_cell_angle_beta   88.31063555
_cell_angle_gamma   89.59161466
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6Si5
_chemical_formula_sum   'Mg12 Si10'
_cell_volume   415.35641044
_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  0.57731200  0.37710300  0.04766800  1.0
  Mg  Mg1  1  0.54759800  0.82267900  0.43126600  1.0
  Mg  Mg2  1  0.08982100  0.23161200  0.72745500  1.0
  Mg  Mg3  1  0.56358800  0.98757400  0.21759100  1.0
  Mg  Mg4  1  0.55652000  0.47458400  0.28894800  1.0
  Mg  Mg5  1  0.59561800  0.50556100  0.80626300  1.0
  Mg  Mg6  1  0.06326400  0.99905000  0.55622300  1.0
  Mg  Mg7  1  0.03824000  0.50524700  0.48784900  1.0
  Mg  Mg8  1  0.06898600  0.64890300  0.14761500  1.0
  Mg  Mg9  1  0.58780500  0.04397700  0.88167900  1.0
  Mg  Mg10  1  0.09011600  0.68991100  0.92912000  1.0
  Mg  Mg11  1  0.07713900  0.04577800  0.05072700  1.0
  Si  Si12  1  0.54369100  0.22269500  0.44315600  1.0
  Si  Si13  1  0.59351600  0.29765300  0.60993300  1.0
  Si  Si14  1  0.08642900  0.30625800  0.90909900  1.0
  Si  Si15  1  0.06133400  0.27330000  0.19607100  1.0
  Si  Si16  1  0.05832300  0.76823000  0.32244700  1.0
  Si  Si17  1  0.46058100  0.66609200  0.61090100  1.0
  Si  Si18  1  0.10226100  0.76235000  0.74047500  1.0
  Si  Si19  1  0.05402400  0.12200600  0.35298800  1.0
  Si  Si20  1  0.57863200  0.79021100  0.04266500  1.0
  Si  Si21  1  0.60165000  0.96288500  0.69633300  1.0

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