Mg5Si6

Traditional Materials TRA

MP-ID: mp-1075418 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1075418

Elements

Sites

Density

2.3505

g/cm³

Volume

409.81

Å³

Cell a

5.0557

Cell b

5.9740

Cell c

14.0474

α Angle

80.87

β Angle

82.74

γ Angle

79.51

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
6.41	13.7993	1.7	(0,0,1)
12.83	6.8996	48.4	(0,0,2)
15.69	5.6489	2.3	(0,1,1)
17.35	5.1118	3.4	(0,1,-1)
17.93	4.9460	5.5	(1,0,0)
18.44	4.8121	6.2	(1,0,1)
18.53	4.7876	20.7	(0,1,2)
19.67	4.5142	10.0	(1,0,-1)
21.02	4.2259	9.0	(1,0,2)
21.30	4.1707	2.8	(0,1,-2)
21.36	4.1603	3.6	(1,1,1)
21.57	4.1192	2.4	(1,1,0)
23.64	3.7637	3.5	(1,1,-1)
25.08	3.5509	11.0	(1,0,3)
25.83	3.4498	3.0	(0,0,4)
26.28	3.3909	6.8	(1,1,3)
26.32	3.3862	4.8	(0,1,-3)
27.16	3.2834	1.4	(1,1,-2)
28.18	3.1668	7.6	(0,1,4)
28.79	3.1013	17.8	(1,-1,2)
30.52	2.9294	4.5	(0,2,1)
30.62	2.9195	10.7	(1,1,4)
30.74	2.9086	26.8	(0,2,0)
31.68	2.8244	12.8	(0,2,2)

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Energy Properties

Formation Energy/atom

0.15981

eV/atom

Energy/atom

-3.54058

eV/atom

Energy above Hull

0.2339

eV/atom

Uncorrected Energy

-3.5793

eV/atom

Volume/atom

18.63

Å³

c/a Ratio

2.7786

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

0.486

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (2)

aaacjeyv aaadzrhb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075418

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075418, 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   5.05565500
_cell_length_b   5.97399863
_cell_length_c   14.04740651
_cell_angle_alpha   80.86989132
_cell_angle_beta   82.73743974
_cell_angle_gamma   79.51203428
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   409.80905830
_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  0.66479400  0.92966100  0.84378000  1.0
  Mg  Mg1  1  0.74764700  0.60928400  0.47181800  1.0
  Mg  Mg2  1  0.24503300  0.83083100  0.35656500  1.0
  Mg  Mg3  1  0.98256100  0.20977100  0.64212200  1.0
  Mg  Mg4  1  0.08848700  0.09996800  0.93517100  1.0
  Mg  Mg5  1  0.04419100  0.98343000  0.14935500  1.0
  Mg  Mg6  1  0.33943900  0.30698000  0.42402700  1.0
  Mg  Mg7  1  0.16960100  0.70989700  0.58589300  1.0
  Mg  Mg8  1  0.49997400  0.44747800  0.89907500  1.0
  Mg  Mg9  1  0.96257600  0.52625600  0.06680100  1.0
  Si  Si10  1  0.44107400  0.71754400  0.03968000  1.0
  Si  Si11  1  0.56462300  0.08787100  0.04687800  1.0
  Si  Si12  1  0.53816100  0.01724200  0.59780500  1.0
  Si  Si13  1  0.87273100  0.11034500  0.46542100  1.0
  Si  Si14  1  0.47952300  0.15310000  0.22400500  1.0
  Si  Si15  1  0.00121100  0.50415600  0.80500100  1.0
  Si  Si16  1  0.41947400  0.30054400  0.71794700  1.0
  Si  Si17  1  0.80134200  0.66178500  0.27138000  1.0
  Si  Si18  1  0.38620300  0.56340900  0.20955100  1.0
  Si  Si19  1  0.66186000  0.62721100  0.68378600  1.0
  Si  Si20  1  0.20441600  0.84710400  0.77693800  1.0
  Si  Si21  1  0.88168100  0.25240200  0.29051100  1.0

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