Mg5Si6

Traditional Materials TRA

MP-ID: mp-1075500 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1075500

Elements

Sites

Density

2.4014

g/cm³

Volume

401.11

Å³

Cell a

5.4800

Cell b

5.7383

Cell c

12.7698

α Angle

89.80

β Angle

88.47

γ Angle

87.76

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
6.92	12.7652	6.0	(0,0,1)
13.87	6.3826	13.1	(0,0,2)
15.45	5.7340	1.9	(0,1,0)
16.19	5.4739	6.4	(1,0,0)
16.94	5.2353	6.0	(0,1,1)
17.46	5.0800	3.6	(1,0,1)
17.80	4.9832	1.1	(1,0,-1)
20.80	4.2707	7.9	(0,1,2)
20.85	4.2602	1.1	(0,1,-2)
20.88	4.2551	1.3	(0,0,3)
22.01	4.0387	1.2	(1,1,0)
23.24	3.8272	4.4	(1,1,-1)
24.06	3.6987	6.2	(1,-1,-1)
25.85	3.4462	2.4	(1,1,2)
26.05	3.4211	1.7	(0,1,3)
26.37	3.3804	3.5	(1,1,-2)
26.88	3.3171	1.2	(1,0,-3)
27.08	3.2933	2.1	(1,-1,-2)
27.96	3.1913	7.5	(0,0,4)
30.18	2.9610	18.0	(1,1,3)
30.90	2.8937	10.4	(1,-1,3)
31.20	2.8670	15.8	(0,2,0)
31.45	2.8447	1.5	(1,-1,-3)
31.98	2.7988	2.3	(0,2,1)

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Energy Properties

Formation Energy/atom

0.16446

eV/atom

Energy/atom

-3.53593

eV/atom

Energy above Hull

0.2385

eV/atom

Uncorrected Energy

-3.5747

eV/atom

Volume/atom

18.23

Å³

c/a Ratio

2.3303

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

0.483

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (2)

aaacjfbs aaaeaxro

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075500

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075500, 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   5.48001000
_cell_length_b   5.73833966
_cell_length_c   12.76981356
_cell_angle_alpha   89.79909832
_cell_angle_beta   88.47218887
_cell_angle_gamma   87.76413081
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   401.11200235
_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  0.78038400  0.84806900  0.05109300  1.0
  Mg  Mg1  1  0.77277800  0.34340300  0.44939200  1.0
  Mg  Mg2  1  0.56102200  0.09411300  0.64989600  1.0
  Mg  Mg3  1  0.27838200  0.07997700  0.42324500  1.0
  Mg  Mg4  1  0.26376800  0.10121000  0.07461400  1.0
  Mg  Mg5  1  0.41458200  0.76646500  0.84741200  1.0
  Mg  Mg6  1  0.05514400  0.85035000  0.61825700  1.0
  Mg  Mg7  1  0.24964900  0.57952200  0.38721000  1.0
  Mg  Mg8  1  0.30823700  0.59812300  0.11560200  1.0
  Mg  Mg9  1  0.61056700  0.25116700  0.88677100  1.0
  Si  Si10  1  0.09377700  0.46849100  0.92738300  1.0
  Si  Si11  1  0.79974200  0.35539300  0.07465900  1.0
  Si  Si12  1  0.78076900  0.84715600  0.43743600  1.0
  Si  Si13  1  0.47767800  0.61256700  0.58518000  1.0
  Si  Si14  1  0.90636800  0.82373800  0.83381100  1.0
  Si  Si15  1  0.00746600  0.88651100  0.25080500  1.0
  Si  Si16  1  0.53705600  0.28893900  0.25288000  1.0
  Si  Si17  1  0.77484900  0.51509100  0.71641500  1.0
  Si  Si18  1  0.14976300  0.17173200  0.79184400  1.0
  Si  Si19  1  0.98751200  0.31943000  0.24800400  1.0
  Si  Si20  1  0.57134300  0.85943500  0.26285000  1.0
  Si  Si21  1  0.11916500  0.33911600  0.61161100  1.0

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