MgSi

Traditional Materials TRA

MP-ID: mp-1073785 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1073785

Elements

Sites

Density

2.3222

g/cm³

Volume

224.78

Å³

Cell a

5.0458

Cell b

5.0510

Cell c

9.2602

α Angle

97.57

β Angle

94.35

γ Angle

104.74

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
9.70	9.1196	9.0	(0,0,1)
18.30	4.8479	5.3	(1,0,0)
18.39	4.8245	1.5	(0,1,0)
19.42	4.5707	1.4	(0,1,-1)
19.47	4.5598	6.2	(0,0,2)
21.72	4.0917	7.4	(1,0,1)
22.15	4.0126	2.3	(0,1,1)
22.25	3.9957	3.0	(1,-1,0)
23.99	3.7089	2.4	(1,-1,1)
24.64	3.6126	2.9	(1,-1,-1)
24.68	3.6080	1.4	(0,1,-2)
29.19	3.0599	3.5	(1,-1,2)
29.38	3.0399	2.1	(0,0,3)
29.41	3.0375	3.4	(1,1,0)
32.25	2.7754	32.9	(0,1,-3)
32.52	2.7532	44.1	(1,1,-2)
32.62	2.7453	30.5	(1,1,1)
32.95	2.7187	15.8	(1,0,-3)
36.49	2.4621	1.4	(1,-1,3)
36.64	2.4527	60.8	(1,0,3)
36.77	2.4441	48.3	(2,-1,0)
36.91	2.4351	41.1	(1,-2,0)
37.03	2.4280	1.2	(0,2,-1)
37.09	2.4240	9.8	(2,0,0)

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Energy Properties

Formation Energy/atom

0.12878

eV/atom

Energy/atom

-3.39912

eV/atom

Energy above Hull

0.2102

eV/atom

Uncorrected Energy

-3.4346

eV/atom

Volume/atom

18.73

Å³

c/a Ratio

1.8352

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0149

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

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

0.694

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaacjcni aaadxuxq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073785

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073785, 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   5.04582800
_cell_length_b   5.05103688
_cell_length_c   9.26022423
_cell_angle_alpha   97.57137535
_cell_angle_beta   94.34579985
_cell_angle_gamma   104.74036021
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg6 Si6'
_cell_volume   224.77941511
_cell_formula_units_Z   6
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  0.79041100  0.17869200  0.04822400  1.0
  Mg  Mg1  1  0.61734000  0.98886400  0.70764800  1.0
  Mg  Mg2  1  0.00776400  0.61812000  0.60676400  1.0
  Mg  Mg3  1  0.69456500  0.08796900  0.37237800  1.0
  Mg  Mg4  1  0.23671700  0.32923200  0.83859700  1.0
  Mg  Mg5  1  0.07016900  0.72050700  0.28006900  1.0
  Si  Si6  1  0.29235600  0.27225800  0.20336700  1.0
  Si  Si7  1  0.80323200  0.59005300  0.87917000  1.0
  Si  Si8  1  0.25764500  0.87380400  0.95995500  1.0
  Si  Si9  1  0.56068500  0.65728600  0.10218100  1.0
  Si  Si10  1  0.48473900  0.53270100  0.45512600  1.0
  Si  Si11  1  0.18456100  0.15039500  0.54659400  1.0

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