Mg6Si5

Traditional Materials TRA

MP-ID: mp-1073915 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg6Si5

MP-ID

mp-1073915

Elements

Sites

Density

2.2111

g/cm³

Volume

429.96

Å³

Cell a

5.5340

Cell b

6.5340

Cell c

12.2690

α Angle

99.67

β Angle

100.45

γ Angle

89.50

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
7.43	11.8912	37.9	(0,0,1)
13.75	6.4394	3.1	(0,1,0)
14.49	6.1123	20.7	(0,1,-1)
14.90	5.9456	37.3	(0,0,2)
16.29	5.4408	22.1	(1,0,0)
16.63	5.3293	25.1	(1,0,-1)
16.73	5.2993	4.7	(0,1,1)
18.52	4.7913	14.4	(0,1,-2)
19.14	4.6375	3.8	(1,0,1)
21.06	4.2187	1.9	(1,1,-1)
21.62	4.1106	19.6	(1,1,0)
22.22	4.0013	9.1	(1,-1,-1)
22.65	3.9252	6.3	(1,-1,1)
23.08	3.8536	2.5	(1,1,-2)
24.10	3.6921	2.7	(1,0,2)
24.29	3.6637	2.4	(0,1,-3)
25.27	3.5246	6.2	(1,0,-3)
26.34	3.3836	4.3	(1,-1,2)
27.45	3.2497	14.9	(0,2,-1)
27.71	3.2197	2.5	(0,2,0)
28.37	3.1461	4.3	(0,1,3)
29.22	3.0562	3.4	(0,2,-2)
29.30	3.0485	6.1	(1,1,2)
29.95	2.9830	16.2	(0,2,1)

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Energy Properties

Formation Energy/atom

0.13752

eV/atom

Energy/atom

-3.21788

eV/atom

Energy above Hull

0.2264

eV/atom

Uncorrected Energy

-3.2502

eV/atom

Volume/atom

19.54

Å³

c/a Ratio

2.2170

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0055

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

0.701

Family

Mg-based Alloy

Matrix Element

Mg · 0.545

Related Tasks

Related computation task IDs (2)

aaacjcsk aaadzsvd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073915

Reference Citation

The crystal structure and related material properties of Mg6Si5 were obtained from the Materials Project database (MP-ID: mp-1073915, 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   5.53402300
_cell_length_b   6.53400481
_cell_length_c   12.26902141
_cell_angle_alpha   99.67466825
_cell_angle_beta   100.45382627
_cell_angle_gamma   89.50401826
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6Si5
_chemical_formula_sum   'Mg12 Si10'
_cell_volume   429.96196633
_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  0.09474300  0.91965600  0.97206300  1.0
  Mg  Mg1  1  0.93461100  0.14197800  0.49650900  1.0
  Mg  Mg2  1  0.21152700  0.78947900  0.64836000  1.0
  Mg  Mg3  1  0.31297400  0.40192400  0.38968600  1.0
  Mg  Mg4  1  0.11392100  0.67846000  0.20072000  1.0
  Mg  Mg5  1  0.52575500  0.05481700  0.85907500  1.0
  Mg  Mg6  1  0.47603200  0.30451700  0.64549700  1.0
  Mg  Mg7  1  0.42434400  0.91077300  0.43796200  1.0
  Mg  Mg8  1  0.46477400  0.33423700  0.09053400  1.0
  Mg  Mg9  1  0.35695100  0.53473400  0.87647700  1.0
  Mg  Mg10  1  0.90607400  0.40544200  0.96797800  1.0
  Mg  Mg11  1  0.64655200  0.84827100  0.07886100  1.0
  Si  Si12  1  0.97790400  0.72418900  0.41299200  1.0
  Si  Si13  1  0.74033200  0.57714200  0.52837300  1.0
  Si  Si14  1  0.74731300  0.67108100  0.80501800  1.0
  Si  Si15  1  0.02907200  0.20052400  0.15844000  1.0
  Si  Si16  1  0.41608800  0.05735700  0.24130400  1.0
  Si  Si17  1  0.69517100  0.90920000  0.65575100  1.0
  Si  Si18  1  0.02629300  0.13840800  0.77558200  1.0
  Si  Si19  1  0.62254400  0.65164200  0.26553200  1.0
  Si  Si20  1  0.77508000  0.30091900  0.30149100  1.0
  Si  Si21  1  0.99492700  0.44533700  0.68821400  1.0

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