Mg2Si

Traditional Materials TRA

MP-ID: mp-1074613 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg2Si

MP-ID

mp-1074613

Elements

Sites

Density

2.1430

g/cm³

Volume

237.71

Å³

Cell a

5.8829

Cell b

5.9837

Cell c

7.8137

α Angle

70.86

β Angle

80.56

γ Angle

66.27

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
12.00	7.3767	5.0	(0,0,1)
16.47	5.3817	5.4	(1,0,0)
17.69	5.0145	1.6	(0,1,1)
18.70	4.7463	2.3	(1,1,0)
19.01	4.6675	4.9	(1,1,1)
20.06	4.4267	1.9	(1,0,1)
20.79	4.2728	2.3	(1,0,-1)
23.50	3.7862	3.3	(0,1,-1)
24.13	3.6884	1.7	(0,0,2)
25.13	3.5437	3.1	(1,1,-1)
25.17	3.5376	3.6	(0,1,2)
28.83	3.0965	2.9	(1,0,2)
29.87	2.9910	1.3	(1,0,-2)
31.12	2.8738	13.3	(2,1,1)
31.17	2.8695	18.0	(2,1,0)
31.90	2.8058	3.8	(1,2,0)
32.14	2.7849	3.6	(1,-1,1)
32.78	2.7325	20.9	(0,2,1)
33.14	2.7036	10.7	(1,2,2)
33.30	2.6909	15.9	(2,0,0)
34.21	2.6212	29.5	(0,2,0)
34.94	2.5681	2.4	(1,1,-2)
35.07	2.5587	1.8	(2,0,1)
35.55	2.5254	13.1	(0,1,3)

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Energy Properties

Formation Energy/atom

0.10325

eV/atom

Energy/atom

-2.79217

eV/atom

Energy above Hull

0.2119

eV/atom

Uncorrected Energy

-2.8158

eV/atom

Volume/atom

19.81

Å³

c/a Ratio

1.3282

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

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 · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.333

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.771

Family

Mg-based Alloy

Matrix Element

Mg · 0.667

Related Tasks

Related computation task IDs (2)

aaacjdss aaadxcuk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074613

Reference Citation

The crystal structure and related material properties of Mg2Si were obtained from the Materials Project database (MP-ID: mp-1074613, 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   5.88294000
_cell_length_b   5.98370571
_cell_length_c   7.81366528
_cell_angle_alpha   70.86139396
_cell_angle_beta   80.55640821
_cell_angle_gamma   66.26770620
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si
_chemical_formula_sum   'Mg8 Si4'
_cell_volume   237.71380868
_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  0.51577700  0.00465600  0.34458800  1.0
  Mg  Mg1  1  0.84512600  0.60607300  0.67800800  1.0
  Mg  Mg2  1  0.19594600  0.07459000  0.68941400  1.0
  Mg  Mg3  1  0.90816300  0.86914300  0.02266400  1.0
  Mg  Mg4  1  0.66710500  0.15529200  0.67417800  1.0
  Mg  Mg5  1  0.03329900  0.95313100  0.35344100  1.0
  Mg  Mg6  1  0.57725600  0.50733700  0.29389600  1.0
  Mg  Mg7  1  0.43472800  0.44784300  0.96877700  1.0
  Si  Si8  1  0.98953100  0.33378700  0.03987000  1.0
  Si  Si9  1  0.08217700  0.44689300  0.31656200  1.0
  Si  Si10  1  0.35754900  0.63195900  0.60514700  1.0
  Si  Si11  1  0.39287400  0.96976700  0.01356300  1.0

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