Mg2Si

Traditional Materials TRA

MP-ID: mp-1074645 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg2Si

MP-ID

mp-1074645

Elements

Sites

Density

2.1268

g/cm³

Volume

239.53

Å³

Cell a

5.1607

Cell b

6.5933

Cell c

7.7206

α Angle

108.19

β Angle

100.87

γ Angle

97.97

Space Group

P-1

Point Group

-1

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
12.45	7.1083	2.5	(0,0,1)
14.47	6.1215	1.7	(0,1,0)
19.15	4.6348	4.2	(1,0,-1)
20.54	4.3244	11.0	(1,-1,0)
22.22	4.0010	1.4	(0,1,1)
23.74	3.7472	1.8	(1,1,-1)
23.75	3.7457	3.7	(1,-1,1)
24.30	3.6624	3.2	(1,0,1)
24.42	3.6452	1.1	(1,-1,-1)
27.03	3.2983	1.6	(1,0,-2)
28.31	3.1529	2.8	(1,1,-2)
31.16	2.8704	2.3	(1,-2,1)
31.23	2.8637	20.7	(0,2,-2)
33.11	2.7054	31.9	(1,-1,-2)
33.26	2.6935	77.3	(0,1,2)
34.50	2.6000	32.1	(1,0,2)
34.65	2.5885	100.0	(1,2,-1)
35.32	2.5414	28.0	(2,0,-1)
35.55	2.5252	6.7	(0,1,-3)
35.61	2.5211	50.4	(1,-2,-1)
36.13	2.4862	14.8	(2,-1,0)
36.23	2.4796	48.6	(1,2,-2)
36.24	2.4788	90.7	(1,-2,2)
36.27	2.4766	9.7	(2,0,0)

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Energy Properties

Formation Energy/atom

0.06439

eV/atom

Energy/atom

-2.83103

eV/atom

Energy above Hull

0.1730

eV/atom

Uncorrected Energy

-2.8547

eV/atom

Volume/atom

19.96

Å³

c/a Ratio

1.4960

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

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

Mg · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.333

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.797

Family

Mg-based Alloy

Matrix Element

Mg · 0.667

Related Tasks

Related computation task IDs (2)

aaacjdwb aaadbhsu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074645

Reference Citation

The crystal structure and related material properties of Mg2Si were obtained from the Materials Project database (MP-ID: mp-1074645, 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_Mg2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16067900
_cell_length_b   6.59328537
_cell_length_c   7.72056412
_cell_angle_alpha   108.19486593
_cell_angle_beta   100.86838477
_cell_angle_gamma   97.97448213
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si
_chemical_formula_sum   'Mg8 Si4'
_cell_volume   239.52654507
_cell_formula_units_Z   4
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  0.11925800  0.60424400  0.24776900  1.0
  Mg  Mg1  1  0.24059500  0.92101000  0.04829500  1.0
  Mg  Mg2  1  0.88074200  0.39575600  0.75223100  1.0
  Mg  Mg3  1  0.61698900  0.39755800  0.33415800  1.0
  Mg  Mg4  1  0.29081600  0.06514200  0.59685800  1.0
  Mg  Mg5  1  0.75940500  0.07899000  0.95170500  1.0
  Mg  Mg6  1  0.70918400  0.93485800  0.40314200  1.0
  Mg  Mg7  1  0.38301100  0.60244200  0.66584200  1.0
  Si  Si8  1  0.91825700  0.76824200  0.67080600  1.0
  Si  Si9  1  0.08174300  0.23175800  0.32919400  1.0
  Si  Si10  1  0.34810700  0.32519300  0.94841300  1.0
  Si  Si11  1  0.65189300  0.67480700  0.05158700  1.0

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