Mg5Si6

Traditional Materials TRA

MP-ID: mp-1075368 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1075368

Elements

Sites

Density

2.4408

g/cm³

Volume

394.64

Å³

Cell a

5.1156

Cell b

5.4048

Cell c

14.6608

α Angle

98.35

β Angle

99.94

γ Angle

91.01

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
6.19	14.2758	11.5	(0,0,1)
16.59	5.3422	4.8	(0,1,0)
16.82	5.2708	2.1	(0,1,-1)
17.61	5.0354	19.6	(1,0,-1)
17.62	5.0339	17.9	(1,0,0)
18.59	4.7729	3.3	(0,1,1)
18.65	4.7586	6.0	(0,0,3)
19.19	4.6242	10.1	(0,1,-2)
19.70	4.5070	7.9	(1,0,-2)
19.71	4.5038	11.0	(1,0,1)
22.24	3.9979	7.3	(0,1,2)
23.08	3.8533	3.9	(0,1,-3)
23.34	3.8115	9.0	(1,0,-3)
23.36	3.8083	1.7	(1,0,2)
24.40	3.6475	4.1	(1,-1,-1)
24.72	3.6009	2.6	(1,-1,1)
24.83	3.5859	2.5	(1,1,0)
25.13	3.5436	6.0	(1,1,-2)
26.58	3.3538	4.1	(1,-1,-2)
26.90	3.3140	1.5	(0,1,3)
26.98	3.3049	1.5	(1,1,1)
27.17	3.2823	4.9	(1,-1,2)
27.53	3.2395	1.5	(1,1,-3)
27.99	3.1876	1.8	(1,0,3)

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Energy Properties

Formation Energy/atom

0.15360

eV/atom

Energy/atom

-3.54679

eV/atom

Energy above Hull

0.2276

eV/atom

Uncorrected Energy

-3.5855

eV/atom

Volume/atom

17.94

Å³

c/a Ratio

2.8659

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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

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

0.490

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (2)

aaacjexe aaaeasvo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075368

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075368, 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   5.11558500
_cell_length_b   5.40475081
_cell_length_c   14.66076948
_cell_angle_alpha   98.35431034
_cell_angle_beta   99.94328909
_cell_angle_gamma   91.01485528
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   394.64117218
_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  0.21939500  0.91791000  0.00982100  1.0
  Mg  Mg1  1  0.27403300  0.92205000  0.61632800  1.0
  Mg  Mg2  1  0.81460900  0.78837800  0.74255900  1.0
  Mg  Mg3  1  0.11197500  0.04363200  0.26264100  1.0
  Mg  Mg4  1  0.59501400  0.71073800  0.24443300  1.0
  Mg  Mg5  1  0.71543300  0.16075900  0.94160800  1.0
  Mg  Mg6  1  0.24131900  0.36186300  0.49322300  1.0
  Mg  Mg7  1  0.67451100  0.29627400  0.37438300  1.0
  Mg  Mg8  1  0.02113400  0.44413100  0.12603500  1.0
  Mg  Mg9  1  0.15106300  0.37949700  0.86164600  1.0
  Si  Si10  1  0.66248500  0.64700700  0.90353600  1.0
  Si  Si11  1  0.46629900  0.48539900  0.04782300  1.0
  Si  Si12  1  0.94510900  0.86457600  0.43062900  1.0
  Si  Si13  1  0.75561200  0.63716000  0.54885900  1.0
  Si  Si14  1  0.33886300  0.89068500  0.81123600  1.0
  Si  Si15  1  0.76494800  0.87357200  0.08737700  1.0
  Si  Si16  1  0.44585900  0.87287500  0.43758200  1.0
  Si  Si17  1  0.59811700  0.27431200  0.76116900  1.0
  Si  Si18  1  0.21312400  0.46393400  0.68051500  1.0
  Si  Si19  1  0.54062400  0.18823700  0.17854900  1.0
  Si  Si20  1  0.15014400  0.56218300  0.32188400  1.0
  Si  Si21  1  0.79670200  0.21120000  0.61453700  1.0

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