Mg5Si6

Traditional Materials TRA

MP-ID: mp-1075479 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1075479

Elements

Sites

Density

2.3569

g/cm³

Volume

408.69

Å³

Cell a

4.3345

Cell b

6.9935

Cell c

13.9165

α Angle

101.68

β Angle

95.54

γ Angle

95.03

Space Group

P-1

Point Group

-1

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
13.01	6.8070	16.0	(0,1,0)
13.08	6.7671	12.9	(0,0,2)
15.77	5.6201	4.2	(0,1,1)
20.38	4.3578	1.9	(0,1,2)
20.71	4.2880	7.3	(1,0,0)
20.99	4.2331	15.4	(1,0,-1)
21.19	4.1938	1.5	(0,1,-3)
22.47	3.9564	4.1	(1,0,1)
23.27	3.8228	1.8	(1,-1,0)
24.10	3.6934	5.2	(1,-1,1)
26.34	3.3836	3.2	(0,0,4)
26.61	3.3501	1.3	(1,-1,2)
26.81	3.3250	7.9	(0,1,-4)
28.37	3.1462	4.3	(0,2,1)
29.32	3.0465	2.8	(0,2,-3)
30.40	2.9407	8.3	(1,0,3)
30.42	2.9384	2.7	(1,-1,3)
30.89	2.8952	4.1	(1,-1,-3)
31.71	2.8219	5.1	(1,0,-4)
31.72	2.8213	2.1	(1,-2,0)
31.75	2.8184	2.2	(1,-2,1)
33.07	2.7087	5.0	(1,-2,-1)
33.17	2.7010	100.0	(1,-2,2)
34.50	2.5996	36.0	(1,2,-1)

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Energy Properties

Formation Energy/atom

0.10999

eV/atom

Energy/atom

-3.59040

eV/atom

Energy above Hull

0.1840

eV/atom

Uncorrected Energy

-3.6291

eV/atom

Volume/atom

18.58

Å³

c/a Ratio

3.2106

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0116

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

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

0.519

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (2)

aaacjfbj aaadalfv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075479

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075479, 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   4.33450000
_cell_length_b   6.99347714
_cell_length_c   13.91647498
_cell_angle_alpha   101.68297352
_cell_angle_beta   95.54192967
_cell_angle_gamma   95.03137798
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   408.68568361
_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  0.35384400  0.91624500  0.74349700  1.0
  Mg  Mg1  1  0.64615600  0.08375500  0.25650300  1.0
  Mg  Mg2  1  0.20069600  0.96083700  0.40633200  1.0
  Mg  Mg3  1  0.11183300  0.17607500  0.10431800  1.0
  Mg  Mg4  1  0.90294900  0.25051700  0.83020200  1.0
  Mg  Mg5  1  0.79930400  0.03916300  0.59366800  1.0
  Mg  Mg6  1  0.17653200  0.43569100  0.33013100  1.0
  Mg  Mg7  1  0.09705100  0.74948300  0.16979800  1.0
  Mg  Mg8  1  0.88816700  0.82392500  0.89568200  1.0
  Mg  Mg9  1  0.82346800  0.56430900  0.66986900  1.0
  Si  Si10  1  0.35224700  0.27386700  0.69662000  1.0
  Si  Si11  1  0.33891700  0.57914500  0.81236800  1.0
  Si  Si12  1  0.66108300  0.42085500  0.18763200  1.0
  Si  Si13  1  0.64775300  0.72613300  0.30338000  1.0
  Si  Si14  1  0.74619800  0.64538700  0.46200700  1.0
  Si  Si15  1  0.26906200  0.56981000  0.98016200  1.0
  Si  Si16  1  0.55157300  0.89493500  0.05710100  1.0
  Si  Si17  1  0.71553200  0.28083000  0.45004700  1.0
  Si  Si18  1  0.25380200  0.35461300  0.53799300  1.0
  Si  Si19  1  0.44842700  0.10506500  0.94289900  1.0
  Si  Si20  1  0.73093800  0.43019000  0.01983800  1.0
  Si  Si21  1  0.28446800  0.71917000  0.54995300  1.0

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