Mg2Si

Traditional Materials TRA

MP-ID: mp-1074759 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg2Si

MP-ID

mp-1074759

Elements

Sites

Density

2.1054

g/cm³

Volume

241.96

Å³

Cell a

5.5144

Cell b

6.1829

Cell c

7.5401

α Angle

85.72

β Angle

71.40

γ Angle

83.69

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
12.40	7.1400	1.9	(0,0,1)
14.43	6.1400	15.2	(0,1,0)
17.04	5.2046	12.7	(1,0,0)
17.66	5.0215	15.2	(1,0,1)
18.66	4.7553	1.9	(0,1,1)
21.35	4.1616	2.6	(1,1,0)
24.11	3.6909	9.9	(1,0,-1)
24.18	3.6809	2.6	(1,-1,1)
28.02	3.1844	4.6	(1,1,2)
28.75	3.1051	6.1	(1,-1,-1)
29.47	3.0313	10.8	(0,1,-2)
30.67	2.9149	3.4	(1,-1,2)
31.23	2.8644	18.1	(0,2,1)
32.22	2.7783	62.5	(0,2,-1)
32.34	2.7680	9.7	(1,2,1)
32.48	2.7564	11.1	(1,2,0)
32.72	2.7366	29.2	(2,0,1)
34.46	2.6023	63.9	(2,0,0)
34.64	2.5895	56.9	(1,0,-2)
35.27	2.5448	51.8	(1,-2,0)
35.76	2.5107	100.0	(2,0,2)
36.04	2.4922	29.5	(1,-2,1)
36.25	2.4781	3.6	(1,0,3)
36.91	2.4350	97.4	(1,2,2)

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Energy Properties

Formation Energy/atom

0.06532

eV/atom

Energy/atom

-2.83010

eV/atom

Energy above Hull

0.1739

eV/atom

Uncorrected Energy

-2.8538

eV/atom

Volume/atom

20.16

Å³

c/a Ratio

1.3674

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)

aaacjdyg aaadxemq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074759

Reference Citation

The crystal structure and related material properties of Mg2Si were obtained from the Materials Project database (MP-ID: mp-1074759, 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   5.51439200
_cell_length_b   6.18291164
_cell_length_c   7.54013319
_cell_angle_alpha   85.71696606
_cell_angle_beta   71.40015774
_cell_angle_gamma   83.68879864
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si
_chemical_formula_sum   'Mg8 Si4'
_cell_volume   241.96235123
_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  0.23025300  0.63326900  0.51761600  1.0
  Mg  Mg1  1  0.80296600  0.91985500  0.89824700  1.0
  Mg  Mg2  1  0.76392400  0.87474700  0.45133800  1.0
  Mg  Mg3  1  0.82391800  0.42367000  0.86611100  1.0
  Mg  Mg4  1  0.23607600  0.12525300  0.54866200  1.0
  Mg  Mg5  1  0.19703400  0.08014500  0.10175300  1.0
  Mg  Mg6  1  0.17608200  0.57633000  0.13388900  1.0
  Mg  Mg7  1  0.76974700  0.36673100  0.48238400  1.0
  Si  Si8  1  0.61661100  0.20260000  0.20768800  1.0
  Si  Si9  1  0.35933600  0.39428800  0.79652800  1.0
  Si  Si10  1  0.38338900  0.79740000  0.79231200  1.0
  Si  Si11  1  0.64066400  0.60571200  0.20347200  1.0

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