Mg2Si

Traditional Materials TRA

MP-ID: mp-1074770 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg2Si

MP-ID

mp-1074770

Elements

Sites

Density

2.1478

g/cm³

Volume

237.19

Å³

Cell a

5.1319

Cell b

7.0073

Cell c

7.7547

α Angle

102.91

β Angle

107.86

γ Angle

107.58

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
12.79	6.9189	10.3	(0,0,1)
14.14	6.2616	20.5	(0,1,0)
15.43	5.7435	1.1	(0,1,-1)
19.22	4.6185	8.5	(1,-1,0)
19.83	4.4781	6.8	(1,0,0)
25.61	3.4778	5.8	(1,1,-1)
26.86	3.3196	1.3	(0,2,-1)
27.48	3.2460	1.1	(1,-2,0)
28.51	3.1308	1.6	(0,2,0)
28.69	3.1117	1.1	(1,1,-2)
28.77	3.1029	3.6	(1,1,0)
29.71	3.0066	1.3	(1,-1,-2)
31.14	2.8718	6.0	(0,2,-2)
31.24	2.8634	4.2	(1,-2,-1)
33.68	2.6610	19.3	(0,1,2)
34.77	2.5798	36.8	(1,-1,2)
35.10	2.5567	100.0	(2,-1,-1)
35.35	2.5394	23.7	(0,2,1)
35.91	2.5008	17.9	(1,0,-3)
36.53	2.4598	78.2	(0,1,-3)
36.57	2.4570	16.8	(1,1,-3)
36.63	2.4535	3.1	(1,-2,2)
36.71	2.4484	69.2	(1,1,1)
36.84	2.4398	15.5	(2,-1,0)

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Energy Properties

Formation Energy/atom

0.13254

eV/atom

Energy/atom

-2.76288

eV/atom

Energy above Hull

0.2411

eV/atom

Uncorrected Energy

-2.7865

eV/atom

Volume/atom

19.77

Å³

c/a Ratio

1.5111

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

0.752

Family

Mg-based Alloy

Matrix Element

Mg · 0.667

Related Tasks

Related computation task IDs (2)

aaacjdza aaaecdeb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074770

Reference Citation

The crystal structure and related material properties of Mg2Si were obtained from the Materials Project database (MP-ID: mp-1074770, 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   5.13189200
_cell_length_b   7.00730226
_cell_length_c   7.75472465
_cell_angle_alpha   102.91170397
_cell_angle_beta   107.85552416
_cell_angle_gamma   107.58147033
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si
_chemical_formula_sum   'Mg8 Si4'
_cell_volume   237.18719029
_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  0.61919100  0.28348700  0.79532400  1.0
  Mg  Mg1  1  0.16788100  0.52350600  0.75062100  1.0
  Mg  Mg2  1  0.92083400  0.03075000  0.57764600  1.0
  Mg  Mg3  1  0.31594300  0.04814300  0.32869200  1.0
  Mg  Mg4  1  0.60389500  0.55097400  0.46187300  1.0
  Mg  Mg5  1  0.26559100  0.30729000  0.04221600  1.0
  Mg  Mg6  1  0.89136500  0.27638300  0.28293700  1.0
  Mg  Mg7  1  0.84209800  0.80747800  0.90073600  1.0
  Si  Si8  1  0.58074800  0.77473000  0.17227900  1.0
  Si  Si9  1  0.42228800  0.96750800  0.94534600  1.0
  Si  Si10  1  0.32435900  0.81238500  0.57779100  1.0
  Si  Si11  1  0.04638800  0.61783600  0.16465000  1.0

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