Mg6Si5

Traditional Materials TRA

MP-ID: mp-1073927 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg6Si5

MP-ID

mp-1073927

Elements

Sites

Density

2.1974

g/cm³

Volume

432.64

Å³

Cell a

4.6271

Cell b

8.3170

Cell c

11.8165

α Angle

79.78

β Angle

82.22

γ Angle

76.25

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
7.64	11.5737	22.4	(0,0,1)
11.08	7.9862	1.3	(0,1,0)
12.48	7.0927	1.1	(0,1,1)
14.39	6.1533	5.9	(0,1,-1)
17.52	5.0632	5.2	(0,1,2)
19.85	4.4732	15.3	(1,0,0)
20.26	4.3822	1.3	(0,1,-2)
20.52	4.3278	3.5	(1,1,0)
20.61	4.3103	4.1	(1,1,1)
21.99	4.0421	1.3	(1,0,-1)
22.43	3.9637	17.0	(0,2,1)
23.05	3.8579	1.1	(0,0,3)
23.17	3.8380	6.6	(1,1,-1)
23.40	3.8016	4.4	(1,1,2)
24.06	3.6994	12.3	(0,1,3)
24.85	3.5824	4.0	(1,-1,0)
25.11	3.5464	1.7	(0,2,2)
25.96	3.4322	2.8	(1,-1,1)
26.03	3.4233	6.7	(1,2,1)
26.11	3.4123	7.9	(1,-1,-1)
26.34	3.3832	1.4	(1,0,-2)
26.47	3.3679	2.2	(1,2,0)
27.15	3.2850	2.4	(0,1,-3)
27.83	3.2056	3.6	(1,1,-2)

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Energy Properties

Formation Energy/atom

0.10974

eV/atom

Energy/atom

-3.24567

eV/atom

Energy above Hull

0.1986

eV/atom

Uncorrected Energy

-3.2779

eV/atom

Volume/atom

19.67

Å³

c/a Ratio

2.5538

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

0.719

Family

Mg-based Alloy

Matrix Element

Mg · 0.545

Related Tasks

Related computation task IDs (2)

aaacjcsz aaadzpgz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073927

Reference Citation

The crystal structure and related material properties of Mg6Si5 were obtained from the Materials Project database (MP-ID: mp-1073927, 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   4.62707800
_cell_length_b   8.31698640
_cell_length_c   11.81648836
_cell_angle_alpha   79.77909451
_cell_angle_beta   82.22457481
_cell_angle_gamma   76.25348465
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6Si5
_chemical_formula_sum   'Mg12 Si10'
_cell_volume   432.63554041
_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  0.99499600  0.36909400  0.90140200  1.0
  Mg  Mg1  1  0.09812600  0.63530400  0.64303100  1.0
  Mg  Mg2  1  0.15675100  0.71874200  0.37636900  1.0
  Mg  Mg3  1  0.85951400  0.76152600  0.90923800  1.0
  Mg  Mg4  1  0.58601300  0.34135200  0.71195100  1.0
  Mg  Mg5  1  0.73461800  0.77971900  0.17059700  1.0
  Mg  Mg6  1  0.19473800  0.29800700  0.34666500  1.0
  Mg  Mg7  1  0.71563200  0.13854100  0.50035300  1.0
  Mg  Mg8  1  0.06483800  0.02581900  0.72989300  1.0
  Mg  Mg9  1  0.57688800  0.20945900  0.12478200  1.0
  Mg  Mg10  1  0.39158200  0.59544500  0.05742500  1.0
  Mg  Mg11  1  0.19865400  0.98466100  0.01690800  1.0
  Si  Si12  1  0.13753300  0.30791100  0.58379900  1.0
  Si  Si13  1  0.57471700  0.98544800  0.33030200  1.0
  Si  Si14  1  0.08017300  0.02181200  0.24937800  1.0
  Si  Si15  1  0.46510000  0.62243300  0.81754700  1.0
  Si  Si16  1  0.61932500  0.87351800  0.68914300  1.0
  Si  Si17  1  0.53425300  0.79855200  0.51143600  1.0
  Si  Si18  1  0.95591900  0.43286700  0.13017200  1.0
  Si  Si19  1  0.76554300  0.51498800  0.48356500  1.0
  Si  Si20  1  0.66845600  0.11476700  0.91445700  1.0
  Si  Si21  1  0.62314300  0.46983400  0.30508800  1.0

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