MgSi2

传统材料 TRA

MP-ID: mp-1073557 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073557

Elements

Sites

Density

2.4175

g/cm³

Volume

221.11

Å³

Cell a

3.6954

Cell b

5.9402

Cell c

10.1968

α Angle

97.87

β Angle

92.99

γ Angle

92.58

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
8.77	10.0832	23.4	(0,0,1)
15.08	5.8760	27.6	(0,1,0)
16.37	5.4165	21.8	(0,1,-1)
17.59	5.0416	14.9	(0,0,2)
18.51	4.7940	14.4	(0,1,1)
21.56	4.1212	21.4	(0,1,-2)
24.82	3.5868	6.3	(0,1,2)
25.24	3.5291	7.8	(1,0,-1)
26.23	3.3973	7.1	(1,0,1)
26.52	3.3611	19.6	(0,0,3)
27.89	3.1989	5.2	(1,-1,0)
28.70	3.1107	7.7	(0,1,-3)
29.08	3.0712	26.1	(1,-1,1)
29.16	3.0624	1.9	(1,0,-2)
29.28	3.0505	21.1	(1,1,0)
29.50	3.0275	3.9	(1,-1,-1)
29.55	3.0232	30.8	(1,1,-1)
30.42	2.9380	11.8	(0,2,0)
30.48	2.9328	26.1	(0,2,-1)
30.89	2.8950	23.6	(1,0,2)
31.66	2.8263	2.6	(1,1,1)
32.41	2.7625	22.1	(1,1,-2)
32.48	2.7564	6.6	(0,1,3)
32.78	2.7319	16.6	(1,-1,2)

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Energy Properties

Formation Energy/atom

0.22729

eV/atom

Energy/atom

-3.93308

eV/atom

Energy above Hull

0.2816

eV/atom

Uncorrected Energy

-3.9804

eV/atom

Volume/atom

18.43

Å³

c/a Ratio

2.7593

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0029

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.515

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjcee aaaefmow

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073557

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073557, 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   3.69541700
_cell_length_b   5.94014986
_cell_length_c   10.19678989
_cell_angle_alpha   97.87065319
_cell_angle_beta   92.99100996
_cell_angle_gamma   92.58055458
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   221.11436633
_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  0.96342300  0.07787000  0.08260200  1.0
  Mg  Mg1  1  0.44516100  0.35895700  0.92008400  1.0
  Mg  Mg2  1  0.54258600  0.10017800  0.56764700  1.0
  Mg  Mg3  1  0.01972900  0.66007400  0.41758200  1.0
  Si  Si4  1  0.45626300  0.91490700  0.84256900  1.0
  Si  Si5  1  0.00020900  0.60240400  0.11963600  1.0
  Si  Si6  1  0.04390500  0.16032000  0.36000000  1.0
  Si  Si7  1  0.03221900  0.43483600  0.68173000  1.0
  Si  Si8  1  0.50003600  0.42184600  0.22589600  1.0
  Si  Si9  1  0.94764600  0.68835500  0.89322400  1.0
  Si  Si10  1  0.53820600  0.66711200  0.62890300  1.0
  Si  Si11  1  0.51013800  0.91283300  0.25986900  1.0

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