Mg5Si6

Traditional Materials TRA

MP-ID: mp-1075481 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1075481

Elements

Sites

Density

2.3895

g/cm³

Volume

403.12

Å³

Cell a

4.0000

Cell b

6.9248

Cell c

14.6628

α Angle

83.00

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

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
6.07	14.5534	1.7	(0,0,1)
12.16	7.2767	2.9	(0,0,2)
12.88	6.8731	11.2	(0,1,0)
14.91	5.9414	4.6	(0,1,-1)
21.09	4.2128	1.3	(0,1,3)
23.06	3.8570	16.6	(1,0,1)
25.77	3.4572	7.2	(1,1,0)
25.90	3.4397	3.0	(0,2,1)
26.13	3.4109	1.1	(1,1,1)
26.28	3.3911	4.1	(0,1,4)
26.87	3.3181	6.6	(1,1,-1)
27.38	3.2569	4.9	(0,2,-1)
27.88	3.1997	2.1	(1,1,2)
29.27	3.0510	6.8	(1,1,-2)
29.98	2.9809	5.0	(0,2,3)
32.72	2.7372	41.1	(1,1,-3)
33.29	2.6915	1.7	(1,0,4)
33.62	2.6659	1.4	(0,2,4)
33.75	2.6556	10.1	(0,2,-3)
34.39	2.6080	3.7	(1,2,1)
34.41	2.6067	14.8	(1,2,0)
34.68	2.5867	31.0	(1,1,4)
35.49	2.5294	100.0	(1,2,2)
36.95	2.4328	40.4	(1,1,-4)

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Energy Properties

Formation Energy/atom

0.10631

eV/atom

Energy/atom

-3.59407

eV/atom

Energy above Hull

0.1804

eV/atom

Uncorrected Energy

-3.6328

eV/atom

Volume/atom

18.32

Å³

c/a Ratio

3.6657

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

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

0.522

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (2)

aaacjfbv aaadzrfc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075481

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075481, 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   4.00000400
_cell_length_b   6.92483000
_cell_length_c   14.66282060
_cell_angle_alpha   82.99515491
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   403.11899432
_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  0.25000000  0.38630500  0.75763900  1.0
  Mg  Mg1  1  0.75000000  0.61369500  0.24236100  1.0
  Mg  Mg2  1  0.25000000  0.73423600  0.37944000  1.0
  Mg  Mg3  1  0.25000000  0.47134400  0.09027500  1.0
  Mg  Mg4  1  0.75000000  0.52865600  0.90972500  1.0
  Mg  Mg5  1  0.75000000  0.26576400  0.62056000  1.0
  Mg  Mg6  1  0.25000000  0.28442900  0.32775600  1.0
  Mg  Mg7  1  0.25000000  0.95303600  0.17092600  1.0
  Mg  Mg8  1  0.75000000  0.04696400  0.82907400  1.0
  Mg  Mg9  1  0.75000000  0.71557100  0.67224400  1.0
  Si  Si10  1  0.25000000  0.02449200  0.69215200  1.0
  Si  Si11  1  0.25000000  0.74595200  0.80661100  1.0
  Si  Si12  1  0.75000000  0.25404800  0.19338900  1.0
  Si  Si13  1  0.75000000  0.97550800  0.30784800  1.0
  Si  Si14  1  0.25000000  0.55182300  0.55454800  1.0
  Si  Si15  1  0.25000000  0.21180900  0.94174200  1.0
  Si  Si16  1  0.75000000  0.78819100  0.05825800  1.0
  Si  Si17  1  0.75000000  0.07696800  0.45988200  1.0
  Si  Si18  1  0.25000000  0.92303200  0.54011800  1.0
  Si  Si19  1  0.25000000  0.84389800  0.95737900  1.0
  Si  Si20  1  0.75000000  0.15610200  0.04262100  1.0
  Si  Si21  1  0.75000000  0.44817700  0.44545200  1.0

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