Mg6Si5

Traditional Materials TRA

MP-ID: mp-1073904 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg6Si5

MP-ID

mp-1073904

Elements

Sites

Density

2.1651

g/cm³

Volume

439.09

Å³

Cell a

5.3441

Cell b

6.2860

Cell c

13.4021

α Angle

95.75

β Angle

101.35

γ Angle

90.10

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
6.76	13.0708	20.0	(0,0,1)
13.55	6.5354	18.4	(0,0,2)
15.07	5.8801	1.1	(0,1,-1)
16.33	5.4283	1.4	(0,1,1)
16.93	5.2383	6.1	(1,0,0)
16.94	5.2334	24.8	(1,0,-1)
18.61	4.7687	1.7	(0,1,-2)
19.46	4.5605	3.9	(1,0,1)
19.51	4.5507	2.8	(1,0,-2)
20.38	4.3569	6.1	(0,0,3)
20.64	4.3032	10.8	(0,1,2)
21.89	4.0597	10.4	(1,-1,0)
21.94	4.0513	9.6	(1,1,-1)
22.36	3.9762	8.6	(1,-1,-1)
22.38	3.9726	4.2	(1,1,0)
23.50	3.7849	18.3	(1,-1,1)
23.57	3.7744	7.4	(1,1,-2)
23.66	3.7600	3.0	(0,1,-3)
23.78	3.7418	1.7	(1,0,2)
23.84	3.7327	1.1	(1,0,-3)
24.79	3.5919	15.0	(1,1,1)
24.79	3.5913	3.5	(1,-1,-2)
26.10	3.4144	1.7	(0,1,3)
26.84	3.3215	9.6	(1,-1,2)

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Energy Properties

Formation Energy/atom

0.10717

eV/atom

Energy/atom

-3.24823

eV/atom

Energy above Hull

0.1960

eV/atom

Uncorrected Energy

-3.2805

eV/atom

Volume/atom

19.96

Å³

c/a Ratio

2.5078

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0031

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

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

0.721

Family

Mg-based Alloy

Matrix Element

Mg · 0.545

Related Tasks

Related computation task IDs (2)

aaacjcvb aaadzjnm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073904

Reference Citation

The crystal structure and related material properties of Mg6Si5 were obtained from the Materials Project database (MP-ID: mp-1073904, 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   5.34413900
_cell_length_b   6.28603701
_cell_length_c   13.40212434
_cell_angle_alpha   95.74511119
_cell_angle_beta   101.35241382
_cell_angle_gamma   90.10226777
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6Si5
_chemical_formula_sum   'Mg12 Si10'
_cell_volume   439.09126213
_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  0.31949200  0.20513600  0.98512100  1.0
  Mg  Mg1  1  0.16578600  0.20918700  0.51113100  1.0
  Mg  Mg2  1  0.83526900  0.63321000  0.67344200  1.0
  Mg  Mg3  1  0.12687900  0.92361800  0.31346100  1.0
  Mg  Mg4  1  0.28140000  0.52100800  0.19245500  1.0
  Mg  Mg5  1  0.65886500  0.91362600  0.86643000  1.0
  Mg  Mg6  1  0.70816600  0.13483000  0.64866300  1.0
  Mg  Mg7  1  0.61513400  0.46375500  0.42741300  1.0
  Mg  Mg8  1  0.87208900  0.20154700  0.07868200  1.0
  Mg  Mg9  1  0.67054600  0.42675400  0.87489900  1.0
  Mg  Mg10  1  0.18384700  0.68134400  0.95320100  1.0
  Mg  Mg11  1  0.73166200  0.72287000  0.09290000  1.0
  Si  Si12  1  0.62504700  0.03175100  0.43147000  1.0
  Si  Si13  1  0.94944200  0.79218800  0.50298600  1.0
  Si  Si14  1  0.12181000  0.96847800  0.79742500  1.0
  Si  Si15  1  0.65227800  0.08487000  0.25597100  1.0
  Si  Si16  1  0.11144000  0.53174600  0.38647400  1.0
  Si  Si17  1  0.36732200  0.46619400  0.67976400  1.0
  Si  Si18  1  0.12153400  0.35363400  0.79758200  1.0
  Si  Si19  1  0.78073500  0.45293100  0.24016100  1.0
  Si  Si20  1  0.28790500  0.93671700  0.13249800  1.0
  Si  Si21  1  0.31319100  0.84093500  0.65428300  1.0

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