Mg2Si

Traditional Materials TRA

MP-ID: mp-1074616 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg2Si

MP-ID

mp-1074616

Elements

Sites

Density

2.1731

g/cm³

Volume

234.42

Å³

Cell a

5.7679

Cell b

6.0303

Cell c

7.6050

α Angle

87.18

β Angle

111.00

γ Angle

107.92

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
17.33	5.1179	12.7	(1,0,0)
17.33	5.1173	5.0	(1,0,-1)
19.26	4.6096	1.8	(0,1,-1)
19.34	4.5899	1.4	(1,-1,0)
20.03	4.4340	3.0	(1,-1,-1)
20.61	4.3099	1.6	(0,1,1)
24.87	3.5799	2.2	(1,0,1)
25.81	3.4517	2.3	(1,-1,1)
26.22	3.3992	2.3	(1,1,-1)
26.73	3.3347	1.7	(1,1,0)
30.58	2.9233	2.9	(0,1,2)
31.25	2.8622	2.4	(0,2,0)
31.38	2.8510	1.0	(1,1,-2)
31.54	2.8370	1.5	(2,-1,-1)
31.58	2.8333	1.9	(1,-2,-1)
32.63	2.7441	19.2	(2,0,-1)
32.68	2.7403	2.2	(1,1,1)
32.94	2.7194	2.1	(0,2,-1)
33.63	2.6653	2.1	(2,-1,0)
34.60	2.5926	18.3	(0,2,1)
34.85	2.5745	27.2	(1,-2,1)
35.07	2.5590	27.6	(2,0,0)
35.07	2.5586	100.0	(2,0,-2)
35.66	2.5178	54.2	(1,0,2)

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Energy Properties

Formation Energy/atom

0.08404

eV/atom

Energy/atom

-2.81138

eV/atom

Energy above Hull

0.1926

eV/atom

Uncorrected Energy

-2.8350

eV/atom

Volume/atom

19.54

Å³

c/a Ratio

1.3185

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

0.784

Family

Mg-based Alloy

Matrix Element

Mg · 0.667

Related Tasks

Related computation task IDs (2)

aaacjdvl aaaebxvp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074616

Reference Citation

The crystal structure and related material properties of Mg2Si were obtained from the Materials Project database (MP-ID: mp-1074616, 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   5.76788200
_cell_length_b   6.03025915
_cell_length_c   7.60496358
_cell_angle_alpha   87.17860596
_cell_angle_beta   110.99682688
_cell_angle_gamma   107.91513689
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si
_chemical_formula_sum   'Mg8 Si4'
_cell_volume   234.42233183
_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  0.23398300  0.18297400  0.49131900  1.0
  Mg  Mg1  1  0.81943800  0.82343400  0.12723000  1.0
  Mg  Mg2  1  0.76601700  0.81702600  0.50868100  1.0
  Mg  Mg3  1  0.81842000  0.32064300  0.10287700  1.0
  Mg  Mg4  1  0.22023100  0.67851900  0.46223600  1.0
  Mg  Mg5  1  0.18158000  0.67935700  0.89712300  1.0
  Mg  Mg6  1  0.18056200  0.17656600  0.87277000  1.0
  Mg  Mg7  1  0.77976900  0.32148100  0.53776400  1.0
  Si  Si8  1  0.60367500  0.56573800  0.78261500  1.0
  Si  Si9  1  0.39632500  0.43426200  0.21738500  1.0
  Si  Si10  1  0.39498000  0.01657300  0.21769800  1.0
  Si  Si11  1  0.60502000  0.98342700  0.78230200  1.0

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