MgSi

传统材料 TRA

MP-ID: mp-1073754 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1073754

Elements

Sites

Density

2.3504

g/cm³

Volume

444.16

Å³

Cell a

5.4176

Cell b

5.8901

Cell c

14.0243

α Angle

95.80

β Angle

93.80

γ Angle

90.79

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
6.35	13.9203	10.6	(0,0,1)
12.72	6.9602	6.7	(0,0,2)
18.01	4.9265	5.9	(1,0,1)
19.13	4.6401	29.4	(0,0,3)
20.10	4.4167	9.2	(1,0,-2)
22.94	3.8770	2.6	(1,-1,1)
24.23	3.6725	2.4	(1,1,1)
24.42	3.6452	2.9	(1,0,-3)
25.68	3.4690	1.6	(0,1,3)
25.84	3.4481	1.0	(1,-1,-2)
27.96	3.1915	1.2	(1,1,-3)
29.13	3.0655	1.3	(1,-1,3)
29.71	3.0068	3.0	(1,-1,-3)
30.52	2.9294	14.8	(0,2,0)
30.54	2.9275	13.5	(0,2,-1)
31.21	2.8662	1.8	(0,1,4)
31.51	2.8394	4.7	(1,0,4)
31.51	2.8392	2.1	(1,1,3)
31.85	2.8093	29.4	(0,2,1)
31.91	2.8044	19.6	(0,2,-2)
32.28	2.7736	5.2	(1,1,-4)
33.34	2.6872	10.5	(2,0,-1)
33.76	2.6552	19.6	(1,-1,4)
34.22	2.6205	1.9	(0,1,-5)

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Energy Properties

Formation Energy/atom

0.09391

eV/atom

Energy/atom

-3.43398

eV/atom

Energy above Hull

0.1754

eV/atom

Uncorrected Energy

-3.4695

eV/atom

Volume/atom

18.51

Å³

c/a Ratio

2.5887

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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

Mg · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.500

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.717

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaacjcnh aaadzqjt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073754

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073754, 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   5.41761600
_cell_length_b   5.89013176
_cell_length_c   14.02434244
_cell_angle_alpha   95.79913969
_cell_angle_beta   93.79743739
_cell_angle_gamma   90.78850029
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg12 Si12'
_cell_volume   444.16121709
_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  0.73129400  0.64253200  0.76214900  1.0
  Mg  Mg1  1  0.61254600  0.74062700  0.09665100  1.0
  Mg  Mg2  1  0.49068900  0.24377900  0.43496500  1.0
  Mg  Mg3  1  0.88067100  0.14796500  0.77375800  1.0
  Mg  Mg4  1  0.70283100  0.24277200  0.09492300  1.0
  Mg  Mg5  1  0.98563700  0.74100400  0.43220000  1.0
  Mg  Mg6  1  0.38745400  0.25937300  0.90334900  1.0
  Mg  Mg7  1  0.26870600  0.35746800  0.23785100  1.0
  Mg  Mg8  1  0.50931100  0.75622100  0.56503500  1.0
  Mg  Mg9  1  0.29716900  0.75722800  0.90507700  1.0
  Mg  Mg10  1  0.11932900  0.85203500  0.22624200  1.0
  Mg  Mg11  1  0.01436300  0.25899600  0.56780000  1.0
  Si  Si12  1  0.23911500  0.49495300  0.72984100  1.0
  Si  Si13  1  0.17335400  0.48833000  0.05760500  1.0
  Si  Si14  1  0.98164600  0.21650800  0.37256800  1.0
  Si  Si15  1  0.35105800  0.98937900  0.73025100  1.0
  Si  Si16  1  0.17646600  0.06549500  0.06010300  1.0
  Si  Si17  1  0.46919600  0.72361600  0.36844600  1.0
  Si  Si18  1  0.82353400  0.93450500  0.93989700  1.0
  Si  Si19  1  0.64894200  0.01062100  0.26974900  1.0
  Si  Si20  1  0.01835400  0.78349200  0.62743200  1.0
  Si  Si21  1  0.82664600  0.51167000  0.94239500  1.0
  Si  Si22  1  0.76088500  0.50504700  0.27015900  1.0
  Si  Si23  1  0.53080400  0.27638400  0.63155400  1.0

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