Mg6Si5

Traditional Materials TRA

MP-ID: mp-1073950 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg6Si5

MP-ID

mp-1073950

Elements

Sites

Density

2.2352

g/cm³

Volume

425.32

Å³

Cell a

4.1465

Cell b

6.8625

Cell c

15.1878

α Angle

98.42

β Angle

95.59

γ Angle

90.79

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
5.91	14.9481	52.0	(0,0,1)
11.84	7.4740	39.8	(0,0,2)
13.05	6.7858	8.1	(0,1,0)
13.51	6.5561	1.9	(0,1,-1)
15.12	5.8602	10.7	(0,1,1)
16.29	5.4422	1.3	(0,1,-2)
17.80	4.9827	1.5	(0,0,3)
18.92	4.6895	2.0	(0,1,2)
20.49	4.3350	4.1	(0,1,-3)
21.54	4.1251	4.6	(1,0,0)
21.77	4.0832	6.4	(1,0,-1)
22.93	3.8778	3.2	(1,0,1)
23.56	3.7757	4.0	(1,0,-2)
23.81	3.7370	2.7	(0,0,4)
24.94	3.5704	1.6	(1,-1,0)
26.05	3.4202	2.5	(0,2,-1)
27.20	3.2781	1.1	(0,2,-2)
27.81	3.2076	4.6	(0,2,1)
28.94	3.0856	2.8	(0,1,4)
29.57	3.0208	4.9	(0,2,-3)
30.51	2.9301	1.5	(0,2,2)
30.62	2.9194	1.8	(1,0,-4)
30.94	2.8901	3.3	(1,-1,3)
32.20	2.7802	3.3	(1,1,-4)

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Energy Properties

Formation Energy/atom

0.14971

eV/atom

Energy/atom

-3.20569

eV/atom

Energy above Hull

0.2386

eV/atom

Uncorrected Energy

-3.2380

eV/atom

Volume/atom

19.33

Å³

c/a Ratio

3.6628

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0082

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.545

Element Family

N/A

Solute Fraction

0.455

Interstitial Fraction

0.455

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.693

Family

Mg-based Alloy

Matrix Element

Mg · 0.545

Related Tasks

Related computation task IDs (2)

aaacjctx aaadzqey

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073950

Reference Citation

The crystal structure and related material properties of Mg6Si5 were obtained from the Materials Project database (MP-ID: mp-1073950, 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_Mg6Si5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14654300
_cell_length_b   6.86250400
_cell_length_c   15.18778798
_cell_angle_alpha   98.41766236
_cell_angle_beta   95.59038568
_cell_angle_gamma   90.79223025
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6Si5
_chemical_formula_sum   'Mg12 Si10'
_cell_volume   425.31631386
_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  0.24457700  0.42765000  0.94226400  1.0
  Mg  Mg1  1  0.50798400  0.38469200  0.50103500  1.0
  Mg  Mg2  1  0.08453800  0.24784400  0.64670300  1.0
  Mg  Mg3  1  0.94505600  0.50933700  0.35144400  1.0
  Mg  Mg4  1  0.33542800  0.44184300  0.16695100  1.0
  Mg  Mg5  1  0.67951200  0.30240900  0.80997000  1.0
  Mg  Mg6  1  0.04661600  0.72606800  0.58010100  1.0
  Mg  Mg7  1  0.97158200  0.04883800  0.42125600  1.0
  Mg  Mg8  1  0.79367000  0.62894500  0.05122100  1.0
  Mg  Mg9  1  0.68324700  0.79962500  0.88301700  1.0
  Mg  Mg10  1  0.31976800  0.93679100  0.10583000  1.0
  Mg  Mg11  1  0.78325400  0.17557600  0.02117300  1.0
  Si  Si12  1  0.48729600  0.73978300  0.44768100  1.0
  Si  Si13  1  0.54090100  0.02607800  0.55421500  1.0
  Si  Si14  1  0.15380200  0.00379400  0.79705000  1.0
  Si  Si15  1  0.87934400  0.78731200  0.22081000  1.0
  Si  Si16  1  0.41811500  0.21445000  0.31181900  1.0
  Si  Si17  1  0.59009100  0.56664700  0.68567900  1.0
  Si  Si18  1  0.14033200  0.58992200  0.78302100  1.0
  Si  Si19  1  0.86984300  0.16338900  0.20820500  1.0
  Si  Si20  1  0.41383400  0.84212100  0.30509700  1.0
  Si  Si21  1  0.61133200  0.94054500  0.70184800  1.0

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