MgSi2

传统材料 TRA

MP-ID: mp-1073459 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073459

Elements

Sites

Density

2.6614

g/cm³

Volume

200.85

Å³

Cell a

4.5653

Cell b

5.2591

Cell c

9.6508

α Angle

74.88

β Angle

77.38

γ Angle

64.79

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
19.00	4.6716	5.3	(0,1,0)
19.20	4.6230	3.0	(0,0,2)
22.62	3.9308	1.1	(1,0,1)
22.90	3.8832	2.1	(0,1,-1)
24.82	3.5874	1.7	(1,0,-1)
25.29	3.5213	1.5	(1,1,2)
28.97	3.0820	1.0	(0,0,3)
29.66	3.0123	3.9	(0,1,-2)
31.48	2.8416	1.3	(1,1,3)
31.60	2.8318	16.6	(0,1,3)
33.75	2.6556	8.6	(1,1,-2)
34.18	2.6233	8.4	(1,0,3)
34.29	2.6150	2.1	(1,-1,0)
34.58	2.5940	2.8	(1,2,1)
37.89	2.3743	4.6	(0,2,1)
37.91	2.3736	5.7	(0,1,-3)
38.54	2.3358	5.6	(0,2,0)
38.65	2.3296	23.4	(1,0,-3)
38.96	2.3115	48.2	(0,0,4)
39.10	2.3038	61.4	(1,-1,-2)
39.32	2.2915	23.2	(1,1,4)
39.48	2.2822	100.0	(2,1,1)
39.70	2.2703	56.3	(1,2,3)
39.79	2.2652	20.0	(0,2,2)

Get direct link

Energy Properties

Formation Energy/atom

0.24862

eV/atom

Energy/atom

-3.91175

eV/atom

Energy above Hull

0.3029

eV/atom

Uncorrected Energy

-3.9591

eV/atom

Volume/atom

16.74

Å³

c/a Ratio

2.1139

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

0.503

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjcai aaadchcb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073459

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073459, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_MgSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56532600
_cell_length_b   5.25912091
_cell_length_c   9.65084419
_cell_angle_alpha   74.88115423
_cell_angle_beta   77.37723156
_cell_angle_gamma   64.79046087
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   200.85030634
_cell_formula_units_Z   4
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  0.11264700  0.74971600  0.11897900  1.0
  Mg  Mg1  1  0.38112900  0.45284700  0.87435900  1.0
  Mg  Mg2  1  0.62071800  0.22192300  0.61203600  1.0
  Mg  Mg3  1  0.19084800  0.29022000  0.39131100  1.0
  Si  Si4  1  0.67371300  0.82607300  0.92106600  1.0
  Si  Si5  1  0.43346100  0.09835700  0.13499200  1.0
  Si  Si6  1  0.89968600  0.86260900  0.41440900  1.0
  Si  Si7  1  0.31365400  0.82917700  0.60690900  1.0
  Si  Si8  1  0.81998300  0.34147000  0.12300500  1.0
  Si  Si9  1  0.09491100  0.08547100  0.81227400  1.0
  Si  Si10  1  0.90933400  0.59167100  0.67109300  1.0
  Si  Si11  1  0.54958500  0.65055700  0.31934800  1.0

Get direct link