MgSi2

传统材料 TRA

MP-ID: mp-1073539 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073539

Elements

Sites

Density

2.3197

g/cm³

Volume

460.87

Å³

Cell a

6.6869

Cell b

7.2698

Cell c

9.6289

α Angle

83.17

β Angle

88.11

γ Angle

82.66

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
9.25	9.5590	1.6	(0,0,1)
12.36	7.1618	1.3	(0,1,0)
13.35	6.6310	3.6	(1,0,0)
14.57	6.0791	1.6	(0,1,1)
16.13	5.4951	1.5	(1,0,1)
16.30	5.4375	1.9	(0,1,-1)
17.05	5.1999	1.5	(1,1,0)
18.61	4.7686	13.2	(1,1,1)
19.34	4.5886	4.4	(1,-1,0)
20.95	4.2399	1.3	(1,-1,-1)
21.12	4.2066	20.4	(0,1,2)
22.00	4.0406	4.5	(1,-1,1)
22.74	3.9110	3.4	(1,0,2)
23.14	3.8445	3.4	(1,0,-2)
26.08	3.4170	1.6	(1,-1,-2)
26.78	3.3293	34.7	(1,2,0)
26.89	3.3155	25.6	(2,0,0)
27.32	3.2646	4.7	(1,2,1)
28.21	3.1630	7.9	(2,1,0)
28.33	3.1501	4.4	(2,0,1)
28.66	3.1150	29.5	(2,0,-1)
29.33	3.0450	12.1	(0,1,3)
29.38	3.0396	6.3	(0,2,2)
29.42	3.0360	8.7	(1,2,-1)

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Energy Properties

Formation Energy/atom

0.16426

eV/atom

Energy/atom

-3.99611

eV/atom

Energy above Hull

0.2186

eV/atom

Uncorrected Energy

-4.0434

eV/atom

Volume/atom

19.20

Å³

c/a Ratio

1.4400

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

0.000000

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

0.557

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjcfo aaadzqye

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073539

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073539, 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   6.68685300
_cell_length_b   7.26977649
_cell_length_c   9.62891853
_cell_angle_alpha   83.16933436
_cell_angle_beta   88.10965390
_cell_angle_gamma   82.65967580
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg8 Si16'
_cell_volume   460.87381520
_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  0.34680000  0.68753900  0.82315400  1.0
  Mg  Mg1  1  0.65320000  0.31246100  0.17684600  1.0
  Mg  Mg2  1  0.90640600  0.30778900  0.48376300  1.0
  Mg  Mg3  1  0.21534200  0.03978000  0.28161100  1.0
  Mg  Mg4  1  0.48146000  0.34034100  0.63792200  1.0
  Mg  Mg5  1  0.51854000  0.65965900  0.36207800  1.0
  Mg  Mg6  1  0.78465800  0.96022000  0.71838900  1.0
  Mg  Mg7  1  0.09359400  0.69221100  0.51623700  1.0
  Si  Si8  1  0.16424200  0.00680800  0.95136600  1.0
  Si  Si9  1  0.29234000  0.35591900  0.38546300  1.0
  Si  Si10  1  0.59093100  0.11233900  0.43218700  1.0
  Si  Si11  1  0.36326800  0.77365900  0.10099600  1.0
  Si  Si12  1  0.15659000  0.08233900  0.69616500  1.0
  Si  Si13  1  0.70723700  0.70883800  0.02938100  1.0
  Si  Si14  1  0.63673200  0.22634100  0.89900400  1.0
  Si  Si15  1  0.22067800  0.48701600  0.15130500  1.0
  Si  Si16  1  0.70766000  0.64408100  0.61453700  1.0
  Si  Si17  1  0.29276300  0.29116200  0.97061900  1.0
  Si  Si18  1  0.77932200  0.51298400  0.84869500  1.0
  Si  Si19  1  0.84341000  0.91766100  0.30383500  1.0
  Si  Si20  1  0.11229400  0.42690400  0.76109200  1.0
  Si  Si21  1  0.40906900  0.88766100  0.56781300  1.0
  Si  Si22  1  0.88770600  0.57309600  0.23890800  1.0
  Si  Si23  1  0.83575800  0.99319200  0.04863400  1.0

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