Mg6Si5

Traditional Materials TRA

MP-ID: mp-1073958 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg6Si5

MP-ID

mp-1073958

Elements

Sites

Density

2.2240

g/cm³

Volume

427.46

Å³

Cell a

3.9782

Cell b

6.9355

Cell c

15.9114

α Angle

101.15

β Angle

96.79

γ Angle

90.53

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
5.70	15.4935	100.0	(0,0,1)
11.42	7.7468	45.4	(0,0,2)
13.02	6.8008	1.1	(0,1,0)
13.15	6.7315	17.6	(0,1,-1)
15.22	5.8217	2.2	(0,1,1)
15.56	5.6936	6.7	(0,1,-2)
18.98	4.6767	7.1	(0,1,2)
19.44	4.5663	1.8	(0,1,-3)
22.52	3.9481	4.6	(1,0,0)
22.55	3.9431	5.7	(1,0,-1)
22.96	3.8734	2.2	(0,0,4)
23.93	3.7185	4.2	(1,0,1)
24.01	3.7059	4.2	(1,0,-2)
25.70	3.4666	1.5	(0,2,-1)
26.21	3.4004	1.1	(0,2,0)
26.32	3.3865	1.7	(1,-1,-1)
26.48	3.3665	1.8	(1,1,0)
26.48	3.3658	1.8	(0,2,-2)
26.66	3.3435	1.3	(1,1,-2)
27.94	3.1930	1.3	(0,2,1)
28.14	3.1716	1.9	(1,-1,-2)
28.24	3.1604	1.8	(1,1,1)
28.46	3.1363	4.1	(0,2,-3)
28.67	3.1137	4.2	(0,1,4)

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Energy Properties

Formation Energy/atom

0.13807

eV/atom

Energy/atom

-3.21733

eV/atom

Energy above Hull

0.2269

eV/atom

Uncorrected Energy

-3.2496

eV/atom

Volume/atom

19.43

Å³

c/a Ratio

3.9997

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

0.701

Family

Mg-based Alloy

Matrix Element

Mg · 0.545

Related Tasks

Related computation task IDs (2)

aaacjcuv aaadzsdd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073958

Reference Citation

The crystal structure and related material properties of Mg6Si5 were obtained from the Materials Project database (MP-ID: mp-1073958, 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   3.97818300
_cell_length_b   6.93550652
_cell_length_c   15.91139354
_cell_angle_alpha   101.15219574
_cell_angle_beta   96.79482823
_cell_angle_gamma   90.53160093
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6Si5
_chemical_formula_sum   'Mg12 Si10'
_cell_volume   427.45849540
_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  0.77018000  0.33008100  0.05570400  1.0
  Mg  Mg1  1  0.48906400  0.89780300  0.50191600  1.0
  Mg  Mg2  1  0.91528500  0.64733600  0.35680400  1.0
  Mg  Mg3  1  0.06552400  0.15699900  0.64987800  1.0
  Mg  Mg4  1  0.64763900  0.24888800  0.82409800  1.0
  Mg  Mg5  1  0.33575200  0.56938200  0.18801100  1.0
  Mg  Mg6  1  0.95364700  0.17231900  0.42589200  1.0
  Mg  Mg7  1  0.02438700  0.61601400  0.57599000  1.0
  Mg  Mg8  1  0.22860400  0.56986600  0.97440200  1.0
  Mg  Mg9  1  0.28848100  0.97735700  0.11398300  1.0
  Mg  Mg10  1  0.68184700  0.78281800  0.88246100  1.0
  Mg  Mg11  1  0.21006400  0.09694200  0.94342700  1.0
  Si  Si12  1  0.52119600  0.29684700  0.55357900  1.0
  Si  Si13  1  0.45953500  0.49650100  0.44890300  1.0
  Si  Si14  1  0.85225300  0.24890500  0.21587900  1.0
  Si  Si15  1  0.12559900  0.53106200  0.78793000  1.0
  Si  Si16  1  0.57997700  0.86677600  0.68110800  1.0
  Si  Si17  1  0.39802400  0.92886200  0.32300600  1.0
  Si  Si18  1  0.85051800  0.87157500  0.22178700  1.0
  Si  Si19  1  0.12346300  0.90637200  0.77770400  1.0
  Si  Si20  1  0.58380800  0.50916000  0.69505100  1.0
  Si  Si21  1  0.39503400  0.28540400  0.30609600  1.0

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