Mg5Si6

Traditional Materials TRA

MP-ID: mp-1075582 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1075582

Elements

Sites

Density

2.3753

g/cm³

Volume

405.52

Å³

Cell a

4.1197

Cell b

6.8932

Cell c

14.4734

α Angle

82.06

β Angle

85.14

γ Angle

88.21

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
12.39	7.1436	4.7	(0,0,2)
12.97	6.8257	11.4	(0,1,0)
13.59	6.5134	1.5	(0,1,1)
15.13	5.8566	7.4	(0,1,-1)
21.65	4.1041	4.5	(1,0,0)
22.04	4.0323	16.5	(1,0,1)
23.03	3.8622	4.2	(1,0,-1)
25.10	3.5485	2.1	(1,1,0)
26.00	3.4265	2.6	(0,2,1)
26.54	3.3580	6.4	(0,1,4)
26.73	3.3356	3.0	(1,1,-1)
27.51	3.2418	1.2	(1,0,3)
27.69	3.2218	6.7	(0,2,-1)
29.65	3.0133	3.9	(1,1,-2)
30.07	2.9722	3.1	(0,2,3)
31.82	2.8126	3.1	(1,-1,3)
31.85	2.8096	7.0	(1,0,4)
32.98	2.7160	1.1	(1,1,4)
33.40	2.6828	12.5	(1,2,1)
33.55	2.6708	100.0	(1,1,-3)
33.82	2.6501	1.3	(1,2,0)
34.18	2.6235	13.9	(1,2,2)
34.35	2.6109	6.6	(0,2,-3)
34.51	2.5988	26.0	(1,-2,0)

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Energy Properties

Formation Energy/atom

0.10826

eV/atom

Energy/atom

-3.59213

eV/atom

Energy above Hull

0.1823

eV/atom

Uncorrected Energy

-3.6309

eV/atom

Volume/atom

18.43

Å³

c/a Ratio

3.5133

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

0.520

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (2)

aaacjffi aaadzpiy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075582

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075582, 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   4.11965000
_cell_length_b   6.89316759
_cell_length_c   14.47340944
_cell_angle_alpha   82.05604439
_cell_angle_beta   85.14298125
_cell_angle_gamma   88.20709880
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   405.52198969
_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  0.85693500  0.88839800  0.75561200  1.0
  Mg  Mg1  1  0.14306500  0.11160200  0.24438800  1.0
  Mg  Mg2  1  0.55518200  0.20169500  0.40374200  1.0
  Mg  Mg3  1  0.70567600  0.96845200  0.09341600  1.0
  Mg  Mg4  1  0.29432400  0.03154800  0.90658400  1.0
  Mg  Mg5  1  0.44481800  0.79830500  0.59625800  1.0
  Mg  Mg6  1  0.63841500  0.78020300  0.32165300  1.0
  Mg  Mg7  1  0.66199900  0.44337800  0.17711600  1.0
  Mg  Mg8  1  0.33800100  0.55662200  0.82288400  1.0
  Mg  Mg9  1  0.36158500  0.21979700  0.67834700  1.0
  Si  Si10  1  0.89539500  0.53722200  0.68654900  1.0
  Si  Si11  1  0.81735400  0.25256800  0.80539200  1.0
  Si  Si12  1  0.18264600  0.74743200  0.19460800  1.0
  Si  Si13  1  0.10460500  0.46277800  0.31345100  1.0
  Si  Si14  1  0.93199800  0.07878600  0.56843200  1.0
  Si  Si15  1  0.76604500  0.71578700  0.94315500  1.0
  Si  Si16  1  0.23395500  0.28421300  0.05684500  1.0
  Si  Si17  1  0.23857600  0.56826300  0.46108700  1.0
  Si  Si18  1  0.76142400  0.43173700  0.53891300  1.0
  Si  Si19  1  0.76051400  0.34512500  0.95862200  1.0
  Si  Si20  1  0.23948600  0.65487500  0.04137800  1.0
  Si  Si21  1  0.06800200  0.92121400  0.43156800  1.0

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