Mg5Si6

Traditional Materials TRA

MP-ID: mp-1075589 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1075589

Elements

Sites

Density

2.4316

g/cm³

Volume

396.14

Å³

Cell a

5.2692

Cell b

5.4094

Cell c

13.9494

α Angle

92.03

β Angle

94.36

γ Angle

90.92

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
6.36	13.8998	3.9	(0,0,1)
16.88	5.2531	6.8	(1,0,0)
17.38	5.1013	6.1	(0,1,-1)
17.82	4.9763	5.7	(0,1,1)
18.51	4.7940	3.9	(1,0,1)
19.16	4.6333	1.5	(0,0,3)
20.40	4.3541	8.1	(1,0,-2)
23.39	3.8028	3.3	(1,-1,0)
24.08	3.6960	1.0	(1,-1,-1)
24.63	3.6148	1.5	(1,0,-3)
24.85	3.5833	1.3	(0,1,-3)
26.38	3.3785	1.5	(1,-1,-2)
26.61	3.3499	1.5	(1,0,3)
27.06	3.2953	1.8	(1,-1,2)
28.02	3.1840	2.2	(1,1,2)
29.51	3.0269	1.9	(1,1,-3)
29.72	3.0061	3.7	(1,0,-4)
29.95	2.9831	3.3	(1,-1,-3)
30.06	2.9731	7.5	(0,1,-4)
30.86	2.8978	1.9	(1,-1,3)
31.10	2.8754	4.4	(0,1,4)
31.97	2.7995	24.8	(1,1,3)
32.20	2.7800	1.6	(0,0,5)
33.15	2.7025	20.4	(0,2,0)

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Energy Properties

Formation Energy/atom

0.19121

eV/atom

Energy/atom

-3.50917

eV/atom

Energy above Hull

0.2653

eV/atom

Uncorrected Energy

-3.5479

eV/atom

Volume/atom

18.01

Å³

c/a Ratio

2.6473

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

0.465

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (2)

aaacjffl aaaeaquu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075589

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075589, 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   5.26923900
_cell_length_b   5.40941296
_cell_length_c   13.94941074
_cell_angle_alpha   92.02822772
_cell_angle_beta   94.35540635
_cell_angle_gamma   90.91512321
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   396.14081952
_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  0.88815300  0.80415600  0.00062000  1.0
  Mg  Mg1  1  0.17362700  0.41018700  0.54684800  1.0
  Mg  Mg2  1  0.57694000  0.70517200  0.66070600  1.0
  Mg  Mg3  1  0.02165200  0.55566100  0.33358300  1.0
  Mg  Mg4  1  0.40708300  0.96287100  0.10545200  1.0
  Mg  Mg5  1  0.07562200  0.55850100  0.76318500  1.0
  Mg  Mg6  1  0.87081000  0.02005900  0.43369900  1.0
  Mg  Mg7  1  0.94324400  0.03142800  0.21692700  1.0
  Mg  Mg8  1  0.25211900  0.36937000  0.96183400  1.0
  Mg  Mg9  1  0.83989300  0.06063800  0.81654200  1.0
  Si  Si10  1  0.76206200  0.28150300  0.01308500  1.0
  Si  Si11  1  0.07518100  0.50778700  0.13926700  1.0
  Si  Si12  1  0.68047300  0.50841300  0.46676300  1.0
  Si  Si13  1  0.05973200  0.90809900  0.62989800  1.0
  Si  Si14  1  0.34276800  0.86462100  0.90322100  1.0
  Si  Si15  1  0.58341700  0.49811300  0.17349200  1.0
  Si  Si16  1  0.48257200  0.85354500  0.30939500  1.0
  Si  Si17  1  0.66600700  0.20490100  0.59975400  1.0
  Si  Si18  1  0.63344300  0.53854600  0.85187500  1.0
  Si  Si19  1  0.36738600  0.91469700  0.49073400  1.0
  Si  Si20  1  0.46401000  0.29922400  0.32265000  1.0
  Si  Si21  1  0.33380600  0.13524700  0.75684000  1.0

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