Mg5Si6

Traditional Materials TRA

MP-ID: mp-1075466 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg5Si6

MP-ID

mp-1075466

Elements

Sites

Density

2.3628

g/cm³

Volume

407.67

Å³

Cell a

5.5517

Cell b

5.7052

Cell c

13.2269

α Angle

98.82

β Angle

99.38

γ Angle

92.01

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
6.86	12.8790	4.1	(0,0,1)
13.75	6.4395	6.4	(0,0,2)
16.14	5.4916	5.1	(0,1,-1)
16.21	5.4671	4.3	(1,0,0)
18.19	4.8757	3.9	(0,1,1)
18.68	4.7496	7.5	(1,0,1)
19.42	4.5698	4.7	(1,0,-2)
21.96	4.0477	4.8	(1,-1,0)
22.60	3.9343	11.2	(0,1,2)
22.81	3.8991	6.5	(1,1,-1)
22.96	3.8728	1.5	(1,-1,-1)
23.07	3.8559	1.7	(1,0,2)
23.37	3.8057	10.1	(1,1,0)
23.96	3.7143	4.6	(0,1,-3)
24.08	3.6964	7.2	(1,0,-3)
24.31	3.6620	2.4	(1,1,-2)
26.12	3.4113	2.0	(1,-1,2)
27.71	3.2198	2.5	(0,0,4)
28.11	3.1750	10.5	(0,1,3)
28.54	3.1274	14.3	(1,0,3)
29.66	3.0119	3.1	(0,1,-4)
29.70	3.0077	1.4	(1,0,-4)
29.87	2.9914	2.0	(1,1,2)
30.19	2.9601	4.2	(1,-1,-3)

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Energy Properties

Formation Energy/atom

0.14399

eV/atom

Energy/atom

-3.55640

eV/atom

Energy above Hull

0.2180

eV/atom

Uncorrected Energy

-3.5951

eV/atom

Volume/atom

18.53

Å³

c/a Ratio

2.3825

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.496

Family

Binary Alloy

Matrix Element

Si · 0.545

Related Tasks

Related computation task IDs (2)

aaacjfbf aaadzquu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075466

Reference Citation

The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075466, 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   5.55170800
_cell_length_b   5.70514839
_cell_length_c   13.22693372
_cell_angle_alpha   98.82274964
_cell_angle_beta   99.38136775
_cell_angle_gamma   92.00860385
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Si6
_chemical_formula_sum   'Mg10 Si12'
_cell_volume   407.67132284
_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  0.18662100  0.84139800  0.06289500  1.0
  Mg  Mg1  1  0.16508500  0.55064300  0.36207300  1.0
  Mg  Mg2  1  0.02113300  0.88499400  0.57272200  1.0
  Mg  Mg3  1  0.46857800  0.14748200  0.46851500  1.0
  Mg  Mg4  1  0.74404200  0.60511600  0.16231000  1.0
  Mg  Mg5  1  0.30347800  0.71430200  0.81231700  1.0
  Mg  Mg6  1  0.80441100  0.48053000  0.68401300  1.0
  Mg  Mg7  1  0.94561900  0.00537300  0.32335300  1.0
  Mg  Mg8  1  0.43408200  0.24995000  0.96953500  1.0
  Mg  Mg9  1  0.90926100  0.39278600  0.91141500  1.0
  Si  Si10  1  0.63242300  0.78258100  0.98727800  1.0
  Si  Si11  1  0.79541500  0.10971000  0.12884100  1.0
  Si  Si12  1  0.94982300  0.31722000  0.49026500  1.0
  Si  Si13  1  0.51811700  0.75564400  0.56754800  1.0
  Si  Si14  1  0.17772600  0.18126200  0.76894400  1.0
  Si  Si15  1  0.15128300  0.35671500  0.12174100  1.0
  Si  Si16  1  0.67311900  0.61772800  0.38313000  1.0
  Si  Si17  1  0.28557200  0.42733700  0.62861700  1.0
  Si  Si18  1  0.58360500  0.07427600  0.72593500  1.0
  Si  Si19  1  0.50507400  0.26382200  0.24422500  1.0
  Si  Si20  1  0.39711900  0.86990900  0.27015400  1.0
  Si  Si21  1  0.85204400  0.87122300  0.85054500  1.0

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