Mg5Si6

Traditional Materials TRA

MP-ID: mp-1075421 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1075421

Elements

Sites

Density

2.3877

g/cm³

Volume

403.42

Å³

Cell a

4.0919

Cell b

6.5461

Cell c

15.1229

α Angle

95.10

β Angle

90.87

γ Angle

90.36

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
5.87	15.0612	13.3	(0,0,1)
11.75	7.5306	11.0	(0,0,2)
13.58	6.5200	4.6	(0,1,0)
14.31	6.1874	8.3	(0,1,-1)
17.18	5.1616	4.7	(0,1,-2)
18.78	4.7256	3.1	(0,1,2)
21.36	4.1607	1.1	(0,1,-3)
21.72	4.0913	39.6	(1,0,0)
22.61	3.9326	2.4	(1,0,1)
23.30	3.8171	1.3	(0,1,3)
26.12	3.4114	1.2	(1,1,-1)
27.47	3.2465	1.2	(0,2,-1)
27.76	3.2136	2.0	(1,1,-2)
27.89	3.1990	1.6	(1,-1,2)
27.91	3.1963	2.1	(1,0,-3)
28.36	3.1473	1.7	(1,0,3)
28.53	3.1292	3.3	(0,2,1)
30.52	2.9292	2.2	(1,1,-3)
30.77	2.9054	2.4	(1,-1,3)
31.36	2.8525	3.5	(0,2,-3)
31.59	2.8321	1.2	(0,1,-5)
31.80	2.8143	1.6	(1,-1,-3)
32.05	2.7926	4.8	(1,0,-4)
32.34	2.7683	4.8	(1,1,3)

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Energy Properties

Formation Energy/atom

0.18073

eV/atom

Energy/atom

-3.51966

eV/atom

Energy above Hull

0.2548

eV/atom

Uncorrected Energy

-3.5584

eV/atom

Volume/atom

18.34

Å³

c/a Ratio

3.6958

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

0.472

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (2)

aaacjeze aaadziqt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075421

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075421, 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   4.09190300
_cell_length_b   6.54606192
_cell_length_c   15.12288514
_cell_angle_alpha   95.09726799
_cell_angle_beta   90.86709157
_cell_angle_gamma   90.36374755
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   403.41913436
_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  0.09217300  0.99134900  0.96332000  1.0
  Mg  Mg1  1  0.08526200  0.17665700  0.53047700  1.0
  Mg  Mg2  1  0.58904500  0.10669100  0.67068500  1.0
  Mg  Mg3  1  0.57953300  0.84728100  0.46384600  1.0
  Mg  Mg4  1  0.58682800  0.69823900  0.03983500  1.0
  Mg  Mg5  1  0.59442700  0.29284600  0.87856500  1.0
  Mg  Mg6  1  0.58785700  0.52937500  0.61198900  1.0
  Mg  Mg7  1  0.58889900  0.32603100  0.38246700  1.0
  Mg  Mg8  1  0.59944700  0.22811700  0.11427600  1.0
  Mg  Mg9  1  0.59076500  0.76672400  0.79759200  1.0
  Si  Si10  1  0.09734300  0.39112400  0.01106500  1.0
  Si  Si11  1  0.04497900  0.56562400  0.16189100  1.0
  Si  Si12  1  0.03012000  0.00139300  0.35096200  1.0
  Si  Si13  1  0.08656000  0.57066000  0.48732200  1.0
  Si  Si14  1  0.08971200  0.06198600  0.78909400  1.0
  Si  Si15  1  0.10549500  0.26156600  0.24758200  1.0
  Si  Si16  1  0.13061600  0.62409200  0.33175000  1.0
  Si  Si17  1  0.09222400  0.40982200  0.73564900  1.0
  Si  Si18  1  0.09942700  0.59797000  0.88943300  1.0
  Si  Si19  1  0.61129900  0.78400700  0.25186600  1.0
  Si  Si20  1  0.12881900  0.93710400  0.14868900  1.0
  Si  Si21  1  0.08923900  0.83161200  0.63814800  1.0

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