Mg2Si

Traditional Materials TRA

MP-ID: mp-1074751 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

Mg2Si

MP-ID

mp-1074751

Elements

Sites

Density

2.0169

g/cm³

Volume

252.57

Å³

Cell a

5.9641

Cell b

6.0310

Cell c

7.6306

α Angle

66.96

β Angle

90.00

γ Angle

90.00

Space Group

P2_1

Point Group

Crystal System

Monoclinic

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
12.61	7.0218	6.1	(0,0,1)
15.97	5.5499	2.8	(0,1,0)
16.02	5.5333	6.2	(0,1,1)
19.53	4.5457	13.3	(1,0,1)
21.88	4.0629	17.1	(1,1,0)
21.91	4.0564	15.5	(1,1,1)
24.02	3.7054	3.7	(0,1,-1)
28.36	3.1474	16.2	(1,1,-1)
28.44	3.1383	38.7	(1,1,2)
29.52	3.0256	4.2	(1,0,2)
29.62	3.0155	54.0	(0,2,1)
29.96	2.9821	44.0	(2,0,0)
33.29	2.6911	33.3	(1,2,1)
34.16	2.6251	52.2	(2,1,1)
35.19	2.5502	6.1	(0,1,-2)
35.69	2.5160	23.2	(1,2,0)
35.78	2.5098	2.1	(1,2,2)
38.39	2.3448	100.0	(1,1,-2)
38.46	2.3406	7.7	(0,0,3)
38.50	2.3386	82.4	(1,1,3)
38.76	2.3232	12.5	(2,1,-1)
38.82	2.3195	32.0	(2,1,2)
39.31	2.2922	11.7	(0,2,-1)
39.47	2.2829	18.8	(0,2,3)

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Energy Properties

Formation Energy/atom

0.07665

eV/atom

Energy/atom

-2.81877

eV/atom

Energy above Hull

0.1853

eV/atom

Uncorrected Energy

-2.8424

eV/atom

Volume/atom

21.05

Å³

c/a Ratio

1.2794

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

0.789

Family

Mg-based Alloy

Matrix Element

Mg · 0.667

Related Tasks

Related computation task IDs (2)

aaacjdyd aaaefury

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074751

Reference Citation

The crystal structure and related material properties of Mg2Si were obtained from the Materials Project database (MP-ID: mp-1074751, 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   5.96411000
_cell_length_b   6.03104300
_cell_length_c   7.63054751
_cell_angle_alpha   66.95852602
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si
_chemical_formula_sum   'Mg8 Si4'
_cell_volume   252.57262491
_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  0.17184800  0.81673100  0.85528700  1.0
  Mg  Mg1  1  0.70833300  0.58155600  0.43364600  1.0
  Mg  Mg2  1  0.20833300  0.41844400  0.56635400  1.0
  Mg  Mg3  1  0.67579000  0.75321300  0.00285200  1.0
  Mg  Mg4  1  0.67184800  0.18326900  0.14471300  1.0
  Mg  Mg5  1  0.59060900  0.98542500  0.58079300  1.0
  Mg  Mg6  1  0.09060900  0.01457500  0.41920700  1.0
  Mg  Mg7  1  0.17579000  0.24678700  0.99714800  1.0
  Si  Si8  1  0.82414200  0.20956500  0.77789800  1.0
  Si  Si9  1  0.02872300  0.49911300  0.20489900  1.0
  Si  Si10  1  0.52872300  0.50088700  0.79510100  1.0
  Si  Si11  1  0.32414200  0.79043500  0.22210200  1.0

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