MgSi

Traditional Materials TRA

MP-ID: mp-1073722 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1073722

Elements

Sites

Density

2.3544

g/cm³

Volume

443.41

Å³

Cell a

5.8693

Cell b

5.3905

Cell c

14.0425

α Angle

86.41

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
6.31	14.0150	9.3	(0,0,1)
12.63	7.0075	5.9	(0,0,2)
16.37	5.4138	1.4	(1,0,1)
18.03	4.9206	5.1	(0,1,-1)
19.00	4.6717	32.0	(0,0,3)
20.17	4.4024	9.6	(0,1,2)
23.59	3.7708	4.4	(1,1,-1)
24.35	3.6552	2.1	(1,0,3)
24.44	3.6420	3.4	(0,1,3)
25.29	3.5218	1.4	(1,1,2)
28.85	3.0946	4.2	(1,1,3)
29.70	3.0085	2.8	(1,0,4)
30.23	2.9569	5.0	(1,1,-3)
30.46	2.9347	11.3	(2,0,0)
31.14	2.8724	36.1	(2,0,1)
31.33	2.8555	5.3	(0,1,-4)
33.09	2.7069	63.9	(2,0,2)
33.33	2.6880	18.9	(1,1,4)
33.53	2.6729	10.4	(0,2,1)
34.34	2.6117	100.0	(0,2,-1)
34.82	2.5763	9.2	(2,1,0)
34.94	2.5677	51.0	(1,1,-4)
34.97	2.5656	53.5	(0,2,2)
35.16	2.5521	19.0	(0,1,5)

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Energy Properties

Formation Energy/atom

0.09435

eV/atom

Energy/atom

-3.43354

eV/atom

Energy above Hull

0.1758

eV/atom

Uncorrected Energy

-3.4690

eV/atom

Volume/atom

18.48

Å³

c/a Ratio

2.3925

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

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 · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.500

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.717

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaacjclx aaadzpwe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073722

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073722, 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_MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86932100
_cell_length_b   5.39046200
_cell_length_c   14.04254417
_cell_angle_alpha   86.41351411
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg12 Si12'
_cell_volume   443.41282952
_cell_formula_units_Z   12
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  0.34349400  0.76883500  0.26118100  1.0
  Mg  Mg1  1  0.27600800  0.90054100  0.59678000  1.0
  Mg  Mg2  1  0.70015600  0.00818000  0.93614600  1.0
  Mg  Mg3  1  0.83664700  0.61583700  0.27457700  1.0
  Mg  Mg4  1  0.77738500  0.79273700  0.59530400  1.0
  Mg  Mg5  1  0.16506500  0.50902900  0.93282200  1.0
  Mg  Mg6  1  0.77600800  0.09945900  0.40322000  1.0
  Mg  Mg7  1  0.84349400  0.23116500  0.73881900  1.0
  Mg  Mg8  1  0.20015600  0.99182000  0.06385400  1.0
  Mg  Mg9  1  0.27738500  0.20726300  0.40469600  1.0
  Mg  Mg10  1  0.33664700  0.38416300  0.72542300  1.0
  Mg  Mg11  1  0.66506500  0.49097100  0.06717800  1.0
  Si  Si12  1  0.47901700  0.26497300  0.22804700  1.0
  Si  Si13  1  0.58936600  0.32217500  0.55818900  1.0
  Si  Si14  1  0.65824400  0.51621900  0.87249100  1.0
  Si  Si15  1  0.99080700  0.14377900  0.22927700  1.0
  Si  Si16  1  0.00759500  0.32493400  0.55831700  1.0
  Si  Si17  1  0.17915900  0.02808600  0.86919000  1.0
  Si  Si18  1  0.08936600  0.67782500  0.44181100  1.0
  Si  Si19  1  0.97901700  0.73502700  0.77195300  1.0
  Si  Si20  1  0.15824400  0.48378100  0.12750900  1.0
  Si  Si21  1  0.50759500  0.67506600  0.44168300  1.0
  Si  Si22  1  0.49080700  0.85622100  0.77072300  1.0
  Si  Si23  1  0.67915900  0.97191400  0.13081000  1.0

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