MgSi

传统材料 TRA

MP-ID: mp-1073695 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1073695

Elements

Sites

Density

2.3188

g/cm³

Volume

450.21

Å³

Cell a

5.5601

Cell b

5.9350

Cell c

13.8172

α Angle

97.80

β Angle

94.70

γ Angle

89.50

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
6.48	13.6437	10.0	(0,0,1)
12.98	6.8218	8.5	(0,0,2)
17.76	4.9941	5.0	(1,0,1)
18.54	4.7862	1.1	(0,1,-2)
19.52	4.5479	36.6	(0,0,3)
19.80	4.4837	7.9	(1,0,-2)
21.24	4.1824	1.7	(0,1,2)
22.07	4.0278	1.2	(1,1,0)
23.04	3.8595	1.1	(0,1,-3)
23.18	3.8367	1.7	(1,-1,-1)
23.89	3.7253	1.1	(1,1,-2)
23.97	3.7127	3.0	(1,1,1)
24.29	3.6650	5.6	(1,0,-3)
25.25	3.5271	2.3	(1,-1,2)
26.02	3.4245	1.8	(1,-1,-2)
27.25	3.2724	5.7	(1,1,-3)
27.37	3.2582	4.0	(1,1,2)
28.42	3.1410	2.7	(0,1,-4)
29.08	3.0712	9.9	(1,-1,3)
30.22	2.9578	10.3	(0,2,-1)
30.40	2.9400	21.0	(0,2,0)
31.46	2.8437	31.7	(0,2,-2)
31.84	2.8106	7.6	(1,1,3)
31.91	2.8045	6.1	(1,0,4)

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Energy Properties

Formation Energy/atom

0.09276

eV/atom

Energy/atom

-3.43514

eV/atom

Energy above Hull

0.1742

eV/atom

Uncorrected Energy

-3.4706

eV/atom

Volume/atom

18.76

Å³

c/a Ratio

2.4851

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0024

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

Mg · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.500

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.718

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaacjcln aaadzpht

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073695

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073695, 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_MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56004800
_cell_length_b   5.93501574
_cell_length_c   13.81718030
_cell_angle_alpha   97.80358892
_cell_angle_beta   94.69959580
_cell_angle_gamma   89.50138177
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg12 Si12'
_cell_volume   450.21023903
_cell_formula_units_Z   12
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  0.78020000  0.14470900  0.99373800  1.0
  Mg  Mg1  1  0.89714800  0.13224200  0.65768800  1.0
  Mg  Mg2  1  0.04944800  0.94239600  0.31647100  1.0
  Mg  Mg3  1  0.60504700  0.64384500  0.98021800  1.0
  Mg  Mg4  1  0.80068800  0.63134800  0.65437500  1.0
  Mg  Mg5  1  0.48792200  0.41796300  0.31627700  1.0
  Mg  Mg6  1  0.08178900  0.71552300  0.84981600  1.0
  Mg  Mg7  1  0.25521100  0.19107000  0.51427100  1.0
  Mg  Mg8  1  0.95993400  0.39915800  0.18684800  1.0
  Mg  Mg9  1  0.22226400  0.21532800  0.84977900  1.0
  Mg  Mg10  1  0.38288500  0.68877000  0.50682700  1.0
  Mg  Mg11  1  0.52012200  0.87856000  0.18244100  1.0
  Si  Si12  1  0.28077600  0.00771600  0.01898300  1.0
  Si  Si13  1  0.32963300  0.87506800  0.69397000  1.0
  Si  Si14  1  0.55094800  0.96293400  0.37924000  1.0
  Si  Si15  1  0.12136600  0.50349200  0.01846100  1.0
  Si  Si16  1  0.30964900  0.46428100  0.69234400  1.0
  Si  Si17  1  0.01615400  0.46434900  0.38263700  1.0
  Si  Si18  1  0.66487200  0.39529900  0.80434000  1.0
  Si  Si19  1  0.88093300  0.82852700  0.48475500  1.0
  Si  Si20  1  0.46073300  0.36422400  0.11962500  1.0
  Si  Si21  1  0.67913700  0.97981500  0.80721600  1.0
  Si  Si22  1  0.74095500  0.30788700  0.48415000  1.0
  Si  Si23  1  0.99210000  0.85789300  0.11787900  1.0

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