Mg5Si6

Traditional Materials TRA

MP-ID: mp-1075510 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1075510

Elements

Sites

Density

2.2219

g/cm³

Volume

433.53

Å³

Cell a

5.2479

Cell b

6.3552

Cell c

13.3721

α Angle

86.83

β Angle

82.27

γ Angle

78.94

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
6.67	13.2446	9.6	(0,0,1)
13.37	6.6223	8.0	(0,0,2)
14.21	6.2343	11.0	(0,1,0)
15.52	5.7079	8.0	(0,1,1)
15.89	5.5758	19.7	(0,1,-1)
17.36	5.1092	3.7	(1,0,0)
17.80	4.9829	14.3	(1,0,1)
19.25	4.6097	1.9	(0,1,2)
19.40	4.5765	13.1	(1,0,-1)
19.85	4.4720	3.7	(0,1,-2)
20.11	4.4149	5.9	(0,0,3)
20.32	4.3711	31.9	(1,1,0)
20.56	4.3207	2.2	(1,1,1)
20.57	4.3177	10.5	(1,0,2)
22.88	3.8867	24.7	(1,1,2)
23.29	3.8185	3.8	(1,0,-2)
24.35	3.6557	5.0	(0,1,3)
24.50	3.6337	4.4	(1,-1,0)
24.93	3.5712	3.3	(1,0,3)
24.94	3.5706	2.3	(1,-1,1)
25.07	3.5524	12.8	(0,1,-3)
25.89	3.4414	8.3	(1,-1,-1)
26.78	3.3291	5.0	(1,1,3)
26.93	3.3112	3.6	(0,0,4)

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Energy Properties

Formation Energy/atom

0.12687

eV/atom

Energy/atom

-3.57352

eV/atom

Energy above Hull

0.2009

eV/atom

Uncorrected Energy

-3.6122

eV/atom

Volume/atom

19.71

Å³

c/a Ratio

2.5481

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0038

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

0.508

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (2)

aaacjfcu aaadziix

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075510

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075510, 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   5.24789500
_cell_length_b   6.35520845
_cell_length_c   13.37212178
_cell_angle_alpha   86.82834476
_cell_angle_beta   82.27305636
_cell_angle_gamma   78.94225206
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   433.52557078
_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  0.86555100  0.30587200  0.00733900  1.0
  Mg  Mg1  1  0.99881800  0.33735500  0.39063700  1.0
  Mg  Mg2  1  0.65681100  0.74442900  0.27728100  1.0
  Mg  Mg3  1  0.21985000  0.23822800  0.69653800  1.0
  Mg  Mg4  1  0.68504700  0.45807500  0.79705800  1.0
  Mg  Mg5  1  0.95829200  0.79320700  0.04451500  1.0
  Mg  Mg6  1  0.48927300  0.08942100  0.47376200  1.0
  Mg  Mg7  1  0.41923300  0.72104600  0.63603400  1.0
  Mg  Mg8  1  0.46803000  0.00105500  0.91585800  1.0
  Mg  Mg9  1  0.31675000  0.14664100  0.14727900  1.0
  Si  Si10  1  0.48246400  0.68295500  0.06709700  1.0
  Si  Si11  1  0.34360300  0.42495700  0.96891000  1.0
  Si  Si12  1  0.01132300  0.98198200  0.55817400  1.0
  Si  Si13  1  0.85531500  0.73235300  0.46565000  1.0
  Si  Si14  1  0.80795500  0.10918700  0.19845900  1.0
  Si  Si15  1  0.00136300  0.97689100  0.85124600  1.0
  Si  Si16  1  0.71348400  0.31076200  0.60734300  1.0
  Si  Si17  1  0.22662100  0.60004600  0.22120300  1.0
  Si  Si18  1  0.52853100  0.35512500  0.31335000  1.0
  Si  Si19  1  0.13543900  0.59616100  0.82410700  1.0
  Si  Si20  1  0.72922500  0.97761800  0.71751000  1.0
  Si  Si21  1  0.08339000  0.91300700  0.32428200  1.0

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