MgSi2

传统材料 TRA

MP-ID: mp-1073398 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073398

Elements

Sites

Density

2.3958

g/cm³

Volume

446.22

Å³

Cell a

5.9208

Cell b

6.7466

Cell c

11.5141

α Angle

77.11

β Angle

85.28

γ Angle

86.04

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
7.90	11.1974	6.8	(0,0,1)
13.48	6.5677	4.4	(0,1,0)
14.06	6.2978	3.1	(0,1,1)
15.03	5.8927	3.7	(1,0,0)
15.83	5.5987	22.0	(0,0,2)
17.48	5.0728	2.0	(1,0,-1)
18.44	4.8116	9.4	(0,1,2)
19.70	4.5070	6.7	(1,1,1)
20.77	4.2766	6.4	(1,-1,0)
21.12	4.2059	4.4	(1,0,2)
22.65	3.9262	5.8	(1,0,-2)
22.69	3.9185	8.9	(1,1,2)
22.72	3.9135	2.0	(1,1,-1)
22.94	3.8775	3.5	(1,-1,1)
23.02	3.8640	18.9	(0,1,-2)
23.84	3.7325	1.6	(0,0,3)
24.73	3.6008	2.8	(0,1,3)
25.01	3.5610	40.1	(1,-1,-2)
26.56	3.3555	11.0	(0,2,1)
27.16	3.2839	34.5	(0,2,0)
27.39	3.2561	7.4	(1,0,3)
27.82	3.2066	1.7	(1,1,-2)
28.34	3.1489	2.8	(0,2,2)
29.19	3.0594	12.1	(1,0,-3)

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Energy Properties

Formation Energy/atom

0.20276

eV/atom

Energy/atom

-3.95761

eV/atom

Energy above Hull

0.2571

eV/atom

Uncorrected Energy

-4.0049

eV/atom

Volume/atom

18.59

Å³

c/a Ratio

1.9447

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.667

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.531

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjbze aaacyfvt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073398

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073398, 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

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Raw CIF Data

# generated using pymatgen
data_MgSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92082800
_cell_length_b   6.74663930
_cell_length_c   11.51407346
_cell_angle_alpha   77.11168616
_cell_angle_beta   85.27795086
_cell_angle_gamma   86.04175435
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg8 Si16'
_cell_volume   446.22036942
_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  0.25802100  0.17470800  0.13019600  1.0
  Mg  Mg1  1  0.74646000  0.18173200  0.76842800  1.0
  Mg  Mg2  1  0.65100100  0.66235800  0.35576500  1.0
  Mg  Mg3  1  0.66963900  0.72412800  0.81713500  1.0
  Mg  Mg4  1  0.85334800  0.11392200  0.35616900  1.0
  Mg  Mg5  1  0.16334000  0.93490600  0.68117100  1.0
  Mg  Mg6  1  0.14255600  0.76238600  0.26052200  1.0
  Mg  Mg7  1  0.30467700  0.31182100  0.37210500  1.0
  Si  Si8  1  0.03188400  0.52822100  0.98183100  1.0
  Si  Si9  1  0.60677300  0.31295100  0.54020800  1.0
  Si  Si10  1  0.95659900  0.72594200  0.51145100  1.0
  Si  Si11  1  0.36661000  0.36104700  0.88624300  1.0
  Si  Si12  1  0.95948400  0.46246100  0.20098200  1.0
  Si  Si13  1  0.34507200  0.99487800  0.89799000  1.0
  Si  Si14  1  0.80286800  0.99496700  0.12095300  1.0
  Si  Si15  1  0.44723200  0.53261000  0.67497000  1.0
  Si  Si16  1  0.30465300  0.90096600  0.43702600  1.0
  Si  Si17  1  0.70298400  0.32577700  0.00170600  1.0
  Si  Si18  1  0.47914000  0.83266600  0.08746300  1.0
  Si  Si19  1  0.04317100  0.52236000  0.71143300  1.0
  Si  Si20  1  0.55994300  0.47433100  0.16795300  1.0
  Si  Si21  1  0.00721500  0.33273100  0.55765200  1.0
  Si  Si22  1  0.61128700  0.93517000  0.57136200  1.0
  Si  Si23  1  0.96624100  0.89723000  0.94026600  1.0

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