Mg5Si6

Traditional Materials TRA

MP-ID: mp-1075403 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1075403

Elements

Sites

Density

2.2861

g/cm³

Volume

421.35

Å³

Cell a

5.8519

Cell b

5.9038

Cell c

12.2042

α Angle

89.20

β Angle

88.24

γ Angle

89.16

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
7.25	12.1974	22.2	(0,0,1)
14.52	6.0987	20.9	(0,0,2)
15.01	5.9026	12.6	(0,1,0)
15.15	5.8485	8.6	(1,0,0)
16.60	5.3415	15.5	(0,1,1)
16.61	5.3376	7.2	(1,0,1)
16.77	5.2853	5.3	(0,1,-1)
17.01	5.2119	7.2	(1,0,-1)
20.80	4.2702	8.2	(0,1,2)
21.09	4.2131	13.5	(0,1,-2)
21.23	4.1846	13.5	(1,1,0)
21.37	4.1582	7.4	(1,0,-2)
21.54	4.1251	3.4	(1,-1,0)
21.86	4.0658	5.6	(0,0,3)
22.24	3.9969	1.3	(1,1,1)
22.67	3.9221	2.2	(1,-1,1)
22.68	3.9205	11.9	(1,1,-1)
22.84	3.8934	2.7	(1,-1,-1)
25.43	3.5022	3.6	(1,1,2)
25.93	3.4363	19.8	(1,-1,2)
26.20	3.4010	3.3	(1,1,-2)
26.23	3.3978	8.0	(1,-1,-2)
26.45	3.3696	10.0	(0,1,3)
26.79	3.3274	15.1	(0,1,-3)

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Energy Properties

Formation Energy/atom

0.15003

eV/atom

Energy/atom

-3.55035

eV/atom

Energy above Hull

0.2241

eV/atom

Uncorrected Energy

-3.5891

eV/atom

Volume/atom

19.15

Å³

c/a Ratio

2.0855

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0033

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

Si · 0.545

Element Family

N/A

Solute Fraction

0.455

Interstitial Fraction

0.545

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.492

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (2)

aaacjeyk aaacyrfm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075403

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075403, 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_Mg5Si6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85189000
_cell_length_b   5.90376313
_cell_length_c   12.20423593
_cell_angle_alpha   89.20254651
_cell_angle_beta   88.23733336
_cell_angle_gamma   89.15559917
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   421.35052679
_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  0.85933200  0.18138600  0.03957100  1.0
  Mg  Mg1  1  0.32763200  0.21962700  0.46606200  1.0
  Mg  Mg2  1  0.04644200  0.44633200  0.65502800  1.0
  Mg  Mg3  1  0.06711800  0.66465700  0.39401400  1.0
  Mg  Mg4  1  0.09254000  0.62344100  0.11159900  1.0
  Mg  Mg5  1  0.77736600  0.66938000  0.86791300  1.0
  Mg  Mg6  1  0.81545600  0.93045100  0.62146000  1.0
  Mg  Mg7  1  0.57299400  0.79395500  0.38455300  1.0
  Mg  Mg8  1  0.59844800  0.71696200  0.11054300  1.0
  Mg  Mg9  1  0.25910600  0.41617000  0.89424000  1.0
  Si  Si10  1  0.33522500  0.84638100  0.93176200  1.0
  Si  Si11  1  0.38155800  0.15344600  0.06018600  1.0
  Si  Si12  1  0.81279700  0.27142500  0.46352300  1.0
  Si  Si13  1  0.60250300  0.52409100  0.58892500  1.0
  Si  Si14  1  0.92115300  0.12859600  0.82094500  1.0
  Si  Si15  1  0.89011500  0.97169000  0.24459500  1.0
  Si  Si16  1  0.38332100  0.44183600  0.26280300  1.0
  Si  Si17  1  0.57881400  0.28907000  0.74477500  1.0
  Si  Si18  1  0.29040400  0.00280000  0.74547100  1.0
  Si  Si19  1  0.29696700  0.04045300  0.24620600  1.0
  Si  Si20  1  0.79626700  0.36800500  0.26638800  1.0
  Si  Si21  1  0.29444200  0.79984700  0.57580800  1.0

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