Mg2Si

Traditional Materials TRA

MP-ID: mp-1074672 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg2Si

MP-ID

mp-1074672

Elements

Sites

Density

2.1349

g/cm³

Volume

238.61

Å³

Cell a

4.1589

Cell b

8.1169

Cell c

8.1722

α Angle

64.49

β Angle

75.51

γ Angle

76.60

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
12.18	7.2664	9.4	(0,0,1)
12.21	7.2515	6.4	(0,1,0)
13.41	6.6028	2.1	(0,1,1)
20.44	4.3447	4.1	(0,1,-1)
22.30	3.9858	6.7	(1,0,0)
22.53	3.9457	8.4	(1,1,1)
22.62	3.9303	2.2	(0,1,2)
22.67	3.9232	4.7	(0,2,1)
23.90	3.7230	2.2	(1,1,0)
24.50	3.6332	11.2	(0,0,2)
24.55	3.6257	14.1	(0,2,0)
27.01	3.3014	2.5	(0,2,2)
29.29	3.0495	15.2	(1,-1,-1)
29.82	2.9962	11.9	(1,2,2)
30.16	2.9630	7.8	(1,-1,1)
30.31	2.9484	5.9	(1,0,2)
30.70	2.9119	3.4	(1,1,-1)
30.90	2.8942	7.4	(1,2,0)
34.07	2.6315	16.2	(0,1,3)
34.15	2.6258	15.6	(0,3,1)
35.76	2.5106	74.0	(1,-2,0)
35.85	2.5048	29.8	(1,-2,-1)
36.06	2.4909	31.7	(1,-1,-2)
36.16	2.4842	79.0	(1,1,3)

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Energy Properties

Formation Energy/atom

0.01864

eV/atom

Energy/atom

-2.87678

eV/atom

Energy above Hull

0.1272

eV/atom

Uncorrected Energy

-2.9004

eV/atom

Volume/atom

19.88

Å³

c/a Ratio

1.9650

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

0.828

Family

Mg-based Alloy

Matrix Element

Mg · 0.667

Related Tasks

Related computation task IDs (2)

aaacjdvd aaaefqtb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074672

Reference Citation

The crystal structure and related material properties of Mg2Si were obtained from the Materials Project database (MP-ID: mp-1074672, 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   4.15886900
_cell_length_b   8.11686670
_cell_length_c   8.17221884
_cell_angle_alpha   64.49018442
_cell_angle_beta   75.50774260
_cell_angle_gamma   76.60005689
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si
_chemical_formula_sum   'Mg8 Si4'
_cell_volume   238.61484832
_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  0.64337300  0.65146100  0.56265600  1.0
  Mg  Mg1  1  0.35662700  0.34853900  0.43734400  1.0
  Mg  Mg2  1  0.84455100  0.65890600  0.16040400  1.0
  Mg  Mg3  1  0.35304900  0.93229000  0.85964300  1.0
  Mg  Mg4  1  0.50000000  0.50000000  0.00000000  1.0
  Mg  Mg5  1  0.64695100  0.06771000  0.14035700  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.50000000  1.0
  Mg  Mg7  1  0.15544900  0.34109400  0.83959600  1.0
  Si  Si8  1  0.98603000  0.29804800  0.20396600  1.0
  Si  Si9  1  0.01397000  0.70195200  0.79603400  1.0
  Si  Si10  1  0.22743300  0.78550900  0.27960700  1.0
  Si  Si11  1  0.77256700  0.21449100  0.72039300  1.0

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