MgSi2

传统材料 TRA

MP-ID: mp-1073493 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073493

Elements

Sites

Density

2.4401

g/cm³

Volume

438.12

Å³

Cell a

6.2234

Cell b

6.8624

Cell c

10.2634

α Angle

90.26

β Angle

91.52

γ Angle

90.75

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
8.62	10.2596	7.5	(0,0,1)
12.90	6.8617	2.6	(0,1,0)
15.50	5.7167	1.4	(0,1,-1)
15.57	5.6907	3.0	(0,1,1)
16.86	5.2578	3.3	(1,0,1)
19.39	4.5785	6.7	(1,1,0)
20.88	4.2537	1.2	(1,-1,-1)
21.15	4.2014	11.4	(1,-1,1)
21.43	4.1460	4.0	(1,1,1)
21.68	4.0989	7.1	(0,1,2)
22.17	4.0103	1.4	(1,0,-2)
26.06	3.4199	1.6	(0,0,3)
26.39	3.3777	4.7	(1,1,2)
27.37	3.2586	3.9	(0,2,-1)
28.70	3.1103	1.9	(2,0,0)
29.47	3.0310	2.1	(1,0,-3)
29.57	3.0212	1.8	(1,-2,0)
29.79	2.9987	13.7	(2,0,-1)
29.91	2.9875	35.6	(1,2,0)
30.25	2.9549	2.0	(2,0,1)
30.78	2.9049	8.5	(1,-2,-1)
30.93	2.8915	2.6	(1,-2,1)
31.04	2.8816	10.7	(1,2,-1)
31.29	2.8584	2.0	(0,2,-2)

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Energy Properties

Formation Energy/atom

0.17382

eV/atom

Energy/atom

-3.98654

eV/atom

Energy above Hull

0.2281

eV/atom

Uncorrected Energy

-4.0339

eV/atom

Volume/atom

18.26

Å³

c/a Ratio

1.6492

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

0.551

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjcel aaacxjzo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073493

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073493, 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   6.22338500
_cell_length_b   6.86236991
_cell_length_c   10.26336528
_cell_angle_alpha   90.26324443
_cell_angle_beta   91.51756555
_cell_angle_gamma   90.75317595
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg8 Si16'
_cell_volume   438.12233211
_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  0.68132400  0.89102000  0.13039500  1.0
  Mg  Mg1  1  0.43402500  0.13088400  0.62585400  1.0
  Mg  Mg2  1  0.72538600  0.45363300  0.35329900  1.0
  Mg  Mg3  1  0.11260100  0.32748400  0.89788800  1.0
  Mg  Mg4  1  0.26654200  0.52930800  0.40667700  1.0
  Mg  Mg5  1  0.62834100  0.44479100  0.86349400  1.0
  Mg  Mg6  1  0.18467600  0.97644900  0.11602700  1.0
  Mg  Mg7  1  0.94257300  0.24270000  0.60882800  1.0
  Si  Si8  1  0.90539700  0.27357600  0.13491100  1.0
  Si  Si9  1  0.62134100  0.51175400  0.60498600  1.0
  Si  Si10  1  0.94415600  0.81944600  0.35734500  1.0
  Si  Si11  1  0.29964500  0.73116200  0.88356700  1.0
  Si  Si12  1  0.03874600  0.16148500  0.34755600  1.0
  Si  Si13  1  0.43933400  0.07151900  0.90495000  1.0
  Si  Si14  1  0.01869900  0.60982300  0.16696200  1.0
  Si  Si15  1  0.76182000  0.83869500  0.63714100  1.0
  Si  Si16  1  0.56059000  0.84106600  0.41631900  1.0
  Si  Si17  1  0.92790800  0.72346500  0.93504800  1.0
  Si  Si18  1  0.52042500  0.27136200  0.11124500  1.0
  Si  Si19  1  0.25690100  0.53340400  0.67766100  1.0
  Si  Si20  1  0.39078400  0.60025900  0.10916900  1.0
  Si  Si21  1  0.13287300  0.83782600  0.57581700  1.0
  Si  Si22  1  0.42570200  0.15344100  0.32801900  1.0
  Si  Si23  1  0.79984200  0.02528800  0.83759200  1.0

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