Mg5Si6

Traditional Materials TRA

MP-ID: mp-1075499 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1075499

Elements

Sites

Density

2.2399

g/cm³

Volume

430.03

Å³

Cell a

4.9275

Cell b

6.4730

Cell c

13.8490

α Angle

87.66

β Angle

80.48

γ Angle

80.83

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
6.47	13.6568	18.5	(0,0,1)
12.96	6.8284	11.2	(0,0,2)
13.86	6.3896	8.2	(0,1,0)
15.22	5.8207	20.6	(0,1,1)
15.40	5.7548	21.0	(0,1,-1)
18.48	4.8011	2.2	(1,0,0)
18.58	4.7764	13.4	(1,0,1)
19.16	4.6314	15.0	(0,1,-2)
19.50	4.5523	3.9	(0,0,3)
20.57	4.3171	16.2	(1,0,-1)
20.83	4.2638	29.7	(1,0,2)
21.36	4.1600	2.6	(1,1,0)
21.38	4.1561	39.5	(1,1,1)
23.26	3.8236	4.1	(1,1,-1)
23.32	3.8145	3.7	(1,1,2)
23.83	3.7338	6.0	(0,1,3)
24.17	3.6818	13.5	(0,1,-3)
24.32	3.6599	6.9	(1,0,-2)
24.69	3.6061	1.8	(1,0,3)
24.86	3.5813	8.5	(1,-1,0)
24.99	3.5633	3.3	(1,-1,1)
26.70	3.3382	16.8	(1,1,-2)
26.79	3.3283	14.0	(1,-1,2)
26.79	3.3281	15.4	(1,1,3)

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Energy Properties

Formation Energy/atom

0.17859

eV/atom

Energy/atom

-3.52180

eV/atom

Energy above Hull

0.2526

eV/atom

Uncorrected Energy

-3.5605

eV/atom

Volume/atom

19.55

Å³

c/a Ratio

2.8105

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

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

0.473

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (2)

aaacjfch aaadzofr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075499

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075499, 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   4.92751000
_cell_length_b   6.47295399
_cell_length_c   13.84898150
_cell_angle_alpha   87.66251412
_cell_angle_beta   80.48216463
_cell_angle_gamma   80.83496540
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   430.03128024
_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  0.81441100  0.00006200  0.00148100  1.0
  Mg  Mg1  1  0.94346000  0.56775000  0.52781200  1.0
  Mg  Mg2  1  0.21285900  0.13100300  0.40165100  1.0
  Mg  Mg3  1  0.94824800  0.07041500  0.63375500  1.0
  Mg  Mg4  1  0.41287800  0.79832300  0.90774600  1.0
  Mg  Mg5  1  0.16062700  0.28845500  0.08098600  1.0
  Mg  Mg6  1  0.50895100  0.62481000  0.36627000  1.0
  Mg  Mg7  1  0.44204000  0.31825300  0.57436300  1.0
  Mg  Mg8  1  0.50110800  0.30331400  0.86374300  1.0
  Mg  Mg9  1  0.34318700  0.79131300  0.14484000  1.0
  Si  Si10  1  0.62924200  0.45293900  0.03979900  1.0
  Si  Si11  1  0.95160700  0.60817200  0.91866300  1.0
  Si  Si12  1  0.38863000  0.75744000  0.56328400  1.0
  Si  Si13  1  0.69963800  0.97043000  0.46783800  1.0
  Si  Si14  1  0.77132200  0.98862100  0.19687100  1.0
  Si  Si15  1  0.05668000  0.15035700  0.82332800  1.0
  Si  Si16  1  0.53146300  0.60370700  0.71695200  1.0
  Si  Si17  1  0.07870500  0.43787700  0.27433800  1.0
  Si  Si18  1  0.64578200  0.36013200  0.21491900  1.0
  Si  Si19  1  0.02697800  0.49736700  0.74857300  1.0
  Si  Si20  1  0.43827200  0.97872700  0.71257700  1.0
  Si  Si21  1  0.99380500  0.80432100  0.32373100  1.0

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