Mg5Si6

Traditional Materials TRA

MP-ID: mp-1075570 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1075570

Elements

Sites

Density

2.3296

g/cm³

Volume

413.47

Å³

Cell a

3.9520

Cell b

6.8446

Cell c

15.6973

α Angle

101.05

β Angle

97.12

γ Angle

89.54

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
5.78	15.2860	43.7	(0,0,1)
11.58	7.6430	4.6	(0,0,2)
13.18	6.7168	35.7	(0,1,0)
13.34	6.6371	4.5	(0,1,-1)
15.40	5.7554	1.3	(0,1,1)
17.40	5.0953	2.8	(0,0,3)
19.20	4.6239	2.7	(0,1,2)
19.74	4.4969	1.5	(0,1,-3)
22.68	3.9211	4.9	(1,0,0)
22.70	3.9175	5.7	(1,0,-1)
23.86	3.7290	1.2	(0,1,3)
24.12	3.6891	7.8	(1,0,1)
24.18	3.6800	7.8	(1,0,-2)
24.49	3.6354	10.0	(0,1,-4)
25.95	3.4338	2.1	(1,1,-1)
26.05	3.4209	1.2	(0,2,-1)
26.13	3.4104	1.5	(1,-1,0)
26.51	3.3627	5.5	(1,1,0)
26.71	3.3381	2.9	(1,1,-2)
26.72	3.3362	4.7	(1,-1,-1)
26.82	3.3245	1.8	(1,0,2)
26.85	3.3209	2.2	(1,-1,1)
26.87	3.3185	1.2	(0,2,-2)
26.91	3.3135	2.4	(1,0,-3)

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Energy Properties

Formation Energy/atom

0.11557

eV/atom

Energy/atom

-3.58482

eV/atom

Energy above Hull

0.1896

eV/atom

Uncorrected Energy

-3.6235

eV/atom

Volume/atom

18.79

Å³

c/a Ratio

3.9720

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0045

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

0.515

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (2)

aaacjfel aaadzjzq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075570

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075570, 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   3.95204000
_cell_length_b   6.84460741
_cell_length_c   15.69730924
_cell_angle_alpha   101.05301665
_cell_angle_beta   97.11583289
_cell_angle_gamma   89.54018785
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   413.47451855
_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  0.97412100  0.05520200  0.01344600  1.0
  Mg  Mg1  1  0.70213400  0.87753300  0.47625200  1.0
  Mg  Mg2  1  0.79035500  0.98620700  0.68120000  1.0
  Mg  Mg3  1  0.13209300  0.01254900  0.33713900  1.0
  Mg  Mg4  1  0.54536300  0.93324000  0.15691800  1.0
  Mg  Mg5  1  0.39673300  0.14197900  0.86305300  1.0
  Mg  Mg6  1  0.23899100  0.20346200  0.55508600  1.0
  Mg  Mg7  1  0.16831900  0.53513900  0.40956100  1.0
  Mg  Mg8  1  0.50627900  0.39997600  0.08024900  1.0
  Mg  Mg9  1  0.43532000  0.71600400  0.93377500  1.0
  Si  Si10  1  0.93947000  0.40477900  0.95014600  1.0
  Si  Si11  1  0.99888000  0.69756900  0.06205200  1.0
  Si  Si12  1  0.67822600  0.24280800  0.43301800  1.0
  Si  Si13  1  0.74309600  0.54421200  0.54604400  1.0
  Si  Si14  1  0.88769200  0.86418100  0.83895900  1.0
  Si  Si15  1  0.06259800  0.24941100  0.19278900  1.0
  Si  Si16  1  0.61290400  0.69336000  0.29821900  1.0
  Si  Si17  1  0.34127400  0.36660900  0.72915300  1.0
  Si  Si18  1  0.87709700  0.50781600  0.80783700  1.0
  Si  Si19  1  0.06879600  0.61820600  0.20389600  1.0
  Si  Si20  1  0.60847200  0.32155300  0.28831100  1.0
  Si  Si21  1  0.28815800  0.62820500  0.63926800  1.0

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