MgSi2

传统材料 TRA

MP-ID: mp-1073454 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073454

Elements

Sites

Density

2.5183

g/cm³

Volume

424.52

Å³

Cell a

6.0520

Cell b

7.1962

Cell c

9.8958

α Angle

91.81

β Angle

99.76

γ Angle

90.07

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
15.07	5.8788	2.9	(0,1,-1)
15.55	5.7003	3.5	(0,1,1)
18.20	4.8738	1.9	(0,0,2)
19.40	4.5760	6.7	(1,1,0)
20.39	4.3545	2.9	(1,-1,-1)
21.69	4.0966	4.4	(0,1,-2)
22.24	3.9979	3.4	(1,-1,1)
24.60	3.6192	3.2	(1,1,-2)
26.70	3.3391	1.1	(0,2,1)
29.08	3.0706	3.7	(1,2,0)
29.81	2.9975	9.0	(2,0,-1)
29.81	2.9970	5.5	(1,-2,-1)
29.96	2.9822	3.1	(2,0,0)
30.89	2.8949	10.2	(1,-2,1)
31.27	2.8605	1.3	(1,1,-3)
32.32	2.7699	2.2	(2,1,-1)
32.42	2.7614	12.7	(2,-1,0)
32.43	2.7608	2.3	(2,0,-2)
32.63	2.7440	13.0	(1,2,-2)
33.40	2.6830	4.6	(1,-2,-2)
34.95	2.5671	32.0	(2,-1,-2)
35.03	2.5614	6.1	(2,-1,1)
35.32	2.5409	9.7	(1,-2,2)
35.40	2.5358	40.5	(2,1,1)

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Energy Properties

Formation Energy/atom

0.17738

eV/atom

Energy/atom

-3.98299

eV/atom

Energy above Hull

0.2317

eV/atom

Uncorrected Energy

-4.0303

eV/atom

Volume/atom

17.69

Å³

c/a Ratio

1.6351

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

0.548

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjcbv aaacymim

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073454

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073454, 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…

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Raw CIF Data

# generated using pymatgen
data_MgSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05204400
_cell_length_b   7.19619503
_cell_length_c   9.89583180
_cell_angle_alpha   91.81012424
_cell_angle_beta   99.75753618
_cell_angle_gamma   90.07418155
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg8 Si16'
_cell_volume   424.52391332
_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  0.78779100  0.88161100  0.63054900  1.0
  Mg  Mg1  1  0.12424000  0.69647200  0.12112500  1.0
  Mg  Mg2  1  0.72493200  0.20654200  0.40015900  1.0
  Mg  Mg3  1  0.36662700  0.39531300  0.86685500  1.0
  Mg  Mg4  1  0.21220900  0.11838900  0.36945100  1.0
  Mg  Mg5  1  0.87576000  0.30352800  0.87887500  1.0
  Mg  Mg6  1  0.27506800  0.79345800  0.59984100  1.0
  Mg  Mg7  1  0.63337300  0.60468700  0.13314500  1.0
  Si  Si8  1  0.97988800  0.48283800  0.61858900  1.0
  Si  Si9  1  0.32513700  0.31336500  0.13854000  1.0
  Si  Si10  1  0.90688400  0.83484900  0.35361800  1.0
  Si  Si11  1  0.55339100  0.00994000  0.85632300  1.0
  Si  Si12  1  0.02011200  0.51716200  0.38141100  1.0
  Si  Si13  1  0.67486300  0.68663500  0.86146000  1.0
  Si  Si14  1  0.09311600  0.16515100  0.64638200  1.0
  Si  Si15  1  0.44660900  0.99006000  0.14367700  1.0
  Si  Si16  1  0.51422700  0.82379500  0.36580300  1.0
  Si  Si17  1  0.18123300  0.00399600  0.91220800  1.0
  Si  Si18  1  0.58773700  0.50199700  0.62566800  1.0
  Si  Si19  1  0.93753400  0.31519300  0.16125700  1.0
  Si  Si20  1  0.48577300  0.17620500  0.63419700  1.0
  Si  Si21  1  0.81876700  0.99600400  0.08779200  1.0
  Si  Si22  1  0.41226300  0.49800300  0.37433200  1.0
  Si  Si23  1  0.06246600  0.68480700  0.83874300  1.0

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