MgSi2

Traditional Materials TRA

MP-ID: mp-1073326 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073326

Elements

Sites

Density

2.5535

g/cm³

Volume

418.67

Å³

Cell a

5.6750

Cell b

7.7080

Cell c

9.9901

α Angle

94.61

β Angle

98.51

γ Angle

102.72

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
9.01	9.8120	26.3	(0,0,1)
11.85	7.4669	1.3	(0,1,0)
14.04	6.3090	10.5	(0,1,-1)
17.20	5.1553	3.9	(1,0,-1)
19.93	4.4558	1.2	(1,0,1)
20.55	4.3217	13.5	(1,-1,1)
22.21	4.0027	1.9	(1,0,-2)
22.83	3.8960	6.5	(0,1,2)
23.83	3.7335	2.6	(0,2,0)
24.41	3.6469	2.5	(1,-1,-2)
24.50	3.6338	6.6	(0,2,-1)
25.67	3.4697	5.4	(1,1,1)
26.06	3.4196	6.7	(1,1,-2)
26.42	3.3730	1.6	(1,0,2)
27.27	3.2707	8.6	(0,0,3)
28.29	3.1545	1.4	(0,2,-2)
31.47	2.8430	5.4	(1,-2,2)
31.48	2.8418	11.3	(1,-2,-2)
31.50	2.8404	9.1	(1,-1,-3)
31.77	2.8162	1.3	(0,2,2)
31.78	2.8161	2.7	(1,2,-1)
32.01	2.7964	9.0	(1,1,-3)
32.08	2.7899	6.7	(1,2,0)
32.18	2.7816	7.2	(2,-1,0)

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Energy Properties

Formation Energy/atom

0.22812

eV/atom

Energy/atom

-3.93225

eV/atom

Energy above Hull

0.2824

eV/atom

Uncorrected Energy

-3.9796

eV/atom

Volume/atom

17.44

Å³

c/a Ratio

1.7604

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0122

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.667

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.514

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjbwe aaadzmpg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073326

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073326, 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_MgSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67500300
_cell_length_b   7.70794827
_cell_length_c   9.99012891
_cell_angle_alpha   94.61400899
_cell_angle_beta   98.51304162
_cell_angle_gamma   102.72171593
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg8 Si16'
_cell_volume   418.66603539
_cell_formula_units_Z   8
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  0.79267200  0.42461200  0.86077700  1.0
  Mg  Mg1  1  0.20732800  0.57538800  0.13922300  1.0
  Mg  Mg2  1  0.22177300  0.93227300  0.49074200  1.0
  Mg  Mg3  1  0.40901300  0.26329800  0.32714100  1.0
  Mg  Mg4  1  0.23585700  0.36277500  0.63301200  1.0
  Mg  Mg5  1  0.76414300  0.63722500  0.36698800  1.0
  Mg  Mg6  1  0.59098700  0.73670200  0.67285900  1.0
  Mg  Mg7  1  0.77822700  0.06772700  0.50925800  1.0
  Si  Si8  1  0.66059700  0.97058000  0.93801700  1.0
  Si  Si9  1  0.95458800  0.33439600  0.33946200  1.0
  Si  Si10  1  0.28931700  0.59969700  0.41840100  1.0
  Si  Si11  1  0.64706200  0.37650900  0.11645400  1.0
  Si  Si12  1  0.54289400  0.08564600  0.72818300  1.0
  Si  Si13  1  0.74005200  0.69773100  0.06547200  1.0
  Si  Si14  1  0.35293800  0.62349100  0.88354600  1.0
  Si  Si15  1  0.97464200  0.19331600  0.09430800  1.0
  Si  Si16  1  0.04541200  0.66560400  0.66053800  1.0
  Si  Si17  1  0.25994800  0.30226900  0.93452800  1.0
  Si  Si18  1  0.02535800  0.80668400  0.90569200  1.0
  Si  Si19  1  0.45710600  0.91435400  0.27181700  1.0
  Si  Si20  1  0.11427500  0.05170100  0.74739600  1.0
  Si  Si21  1  0.71068300  0.40030300  0.58159900  1.0
  Si  Si22  1  0.88572500  0.94829900  0.25260400  1.0
  Si  Si23  1  0.33940300  0.02942000  0.06198300  1.0

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