Mg5Si6

Traditional Materials TRA

MP-ID: mp-1075387 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1075387

Elements

Sites

Density

2.3675

g/cm³

Volume

406.87

Å³

Cell a

4.0207

Cell b

6.7330

Cell c

15.3608

α Angle

99.71

β Angle

96.87

γ Angle

89.82

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
5.88	15.0296	7.2	(0,0,1)
13.34	6.6355	22.9	(0,1,0)
13.64	6.4904	2.6	(0,1,-1)
15.48	5.7224	1.3	(0,1,1)
17.70	5.0099	6.0	(0,0,3)
19.29	4.6019	3.5	(0,1,2)
22.27	3.9912	7.0	(1,0,0)
22.35	3.9786	6.1	(1,0,-1)
23.75	3.7468	4.1	(1,0,1)
23.95	3.7158	5.2	(1,0,-2)
24.00	3.7074	3.5	(0,1,3)
25.18	3.5368	10.8	(0,1,-4)
26.51	3.3620	2.6	(0,2,-1)
26.52	3.3606	1.4	(1,0,2)
26.82	3.3236	1.9	(1,0,-3)
28.03	3.1837	1.6	(1,1,1)
28.31	3.1524	2.1	(1,-1,-2)
28.52	3.1300	7.5	(0,2,1)
29.23	3.0551	2.5	(0,1,4)
29.67	3.0111	3.8	(0,2,-3)
30.27	2.9526	1.9	(1,0,3)
30.64	2.9175	2.5	(1,0,-4)
30.89	2.8944	1.3	(1,1,2)
31.26	2.8615	2.0	(1,-1,-3)

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Energy Properties

Formation Energy/atom

0.13728

eV/atom

Energy/atom

-3.56311

eV/atom

Energy above Hull

0.2113

eV/atom

Uncorrected Energy

-3.6018

eV/atom

Volume/atom

18.49

Å³

c/a Ratio

3.8205

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

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

0.501

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (2)

aaacjexp aaadzpdi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075387

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075387, 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   4.02066000
_cell_length_b   6.73301467
_cell_length_c   15.36078267
_cell_angle_alpha   99.71197888
_cell_angle_beta   96.87365186
_cell_angle_gamma   89.81613110
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   406.86735664
_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  0.96707200  0.04937900  0.00898800  1.0
  Mg  Mg1  1  0.71515800  0.84346900  0.48943000  1.0
  Mg  Mg2  1  0.81095000  0.07804300  0.69356000  1.0
  Mg  Mg3  1  0.13806100  0.99110200  0.34002900  1.0
  Mg  Mg4  1  0.53884900  0.91777100  0.15769900  1.0
  Mg  Mg5  1  0.39289200  0.15217900  0.85586200  1.0
  Mg  Mg6  1  0.24577300  0.15818200  0.55385700  1.0
  Mg  Mg7  1  0.17945100  0.51339400  0.42538200  1.0
  Mg  Mg8  1  0.50045700  0.39125200  0.07699400  1.0
  Mg  Mg9  1  0.42606900  0.71680800  0.92412400  1.0
  Si  Si10  1  0.92641700  0.40477200  0.94160200  1.0
  Si  Si11  1  0.98789400  0.68739300  0.05963100  1.0
  Si  Si12  1  0.69381300  0.23021800  0.44364400  1.0
  Si  Si13  1  0.76743800  0.50179700  0.57486500  1.0
  Si  Si14  1  0.88665800  0.87769300  0.83304700  1.0
  Si  Si15  1  0.05971000  0.23443300  0.19419300  1.0
  Si  Si16  1  0.61793500  0.67324700  0.30581800  1.0
  Si  Si17  1  0.32288800  0.42216400  0.70865300  1.0
  Si  Si18  1  0.86167000  0.51764100  0.79614400  1.0
  Si  Si19  1  0.06968500  0.60594900  0.20684700  1.0
  Si  Si20  1  0.60913600  0.30087800  0.29351700  1.0
  Si  Si21  1  0.27839300  0.73224100  0.61248500  1.0

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