Mg6Si5

Traditional Materials TRA

MP-ID: mp-1073917 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg6Si5

MP-ID

mp-1073917

Elements

Sites

Density

2.2213

g/cm³

Volume

427.98

Å³

Cell a

5.3787

Cell b

5.8482

Cell c

14.0012

α Angle

99.33

β Angle

97.93

γ Angle

94.69

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
6.47	13.6515	8.0	(0,0,1)
12.97	6.8257	9.9	(0,0,2)
16.74	5.2970	12.4	(1,0,0)
17.00	5.2162	11.1	(1,0,-1)
18.37	4.8302	7.3	(0,1,-2)
18.88	4.7005	7.5	(1,0,1)
19.51	4.5505	1.5	(0,0,3)
19.57	4.5362	8.3	(1,0,-2)
21.59	4.1169	1.7	(1,-1,0)
21.92	4.0552	1.4	(0,1,2)
22.60	3.9344	1.2	(1,-1,-1)
22.71	3.9162	4.9	(0,1,-3)
22.78	3.9040	3.1	(1,0,2)
23.48	3.7891	2.5	(1,1,-1)
23.74	3.7484	2.3	(1,0,-3)
24.05	3.7005	8.2	(1,1,0)
25.19	3.5356	1.4	(1,-1,2)
25.34	3.5151	2.8	(1,-1,-2)
26.11	3.4129	6.0	(0,0,4)
26.31	3.3877	5.2	(1,1,1)
27.51	3.2428	1.6	(1,1,-3)
27.97	3.1898	3.1	(0,1,-4)
28.86	3.0937	2.1	(1,0,-4)
29.35	3.0430	3.6	(1,-1,-3)

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Energy Properties

Formation Energy/atom

0.09985

eV/atom

Energy/atom

-3.25555

eV/atom

Energy above Hull

0.1887

eV/atom

Uncorrected Energy

-3.2878

eV/atom

Volume/atom

19.45

Å³

c/a Ratio

2.6031

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

0.726

Family

Mg-based Alloy

Matrix Element

Mg · 0.545

Related Tasks

Related computation task IDs (2)

aaacjcst aaadzoxp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073917

Reference Citation

The crystal structure and related material properties of Mg6Si5 were obtained from the Materials Project database (MP-ID: mp-1073917, 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   5.37874100
_cell_length_b   5.84824252
_cell_length_c   14.00118564
_cell_angle_alpha   99.33412947
_cell_angle_beta   97.93091820
_cell_angle_gamma   94.69044250
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6Si5
_chemical_formula_sum   'Mg12 Si10'
_cell_volume   427.98434396
_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  0.86492400  0.56268400  0.08242300  1.0
  Mg  Mg1  1  0.84769400  0.08036000  0.46876000  1.0
  Mg  Mg2  1  0.60949900  0.87426100  0.71144500  1.0
  Mg  Mg3  1  0.75710300  0.45789600  0.33348000  1.0
  Mg  Mg4  1  0.54984900  0.90739100  0.25733200  1.0
  Mg  Mg5  1  0.77953700  0.46513800  0.84426300  1.0
  Mg  Mg6  1  0.41073600  0.32255900  0.60565100  1.0
  Mg  Mg7  1  0.35218300  0.74169900  0.48352300  1.0
  Mg  Mg8  1  0.07926400  0.10324200  0.15437500  1.0
  Mg  Mg9  1  0.79617200  0.00025800  0.94472600  1.0
  Mg  Mg10  1  0.29549700  0.77504800  0.99268200  1.0
  Mg  Mg11  1  0.31817600  0.25960100  0.93524800  1.0
  Si  Si12  1  0.04762200  0.87242200  0.30944600  1.0
  Si  Si13  1  0.82984300  0.58509200  0.54830000  1.0
  Si  Si14  1  0.10276700  0.87986800  0.80595300  1.0
  Si  Si15  1  0.38119000  0.50000000  0.13083600  1.0
  Si  Si16  1  0.33753400  0.20788100  0.39996400  1.0
  Si  Si17  1  0.11273300  0.92425900  0.63825700  1.0
  Si  Si18  1  0.91776200  0.29776100  0.66510200  1.0
  Si  Si19  1  0.24543000  0.51223100  0.29069400  1.0
  Si  Si20  1  0.58279500  0.15290100  0.10987200  1.0
  Si  Si21  1  0.27470200  0.51765900  0.78419000  1.0

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