MgSi

传统材料 TRA

MP-ID: mp-1073819 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1073819

Elements

Sites

Density

2.2665

g/cm³

Volume

460.60

Å³

Cell a

5.7832

Cell b

5.8630

Cell c

13.9548

α Angle

77.88

β Angle

84.67

γ Angle

88.42

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
6.50	13.5895	8.2	(0,0,1)
13.03	6.7947	3.1	(0,0,2)
15.39	5.7580	2.3	(1,0,0)
15.46	5.7321	23.0	(0,1,0)
15.48	5.7260	2.0	(0,1,1)
17.25	5.1397	1.4	(1,0,-1)
18.01	4.9266	6.5	(0,1,-1)
18.05	4.9151	14.8	(0,1,2)
19.60	4.5298	24.1	(0,0,3)
21.38	4.1565	1.4	(1,1,1)
22.34	3.9804	10.7	(0,1,3)
22.39	3.9702	4.4	(1,-1,-1)
22.93	3.8779	5.6	(1,1,2)
23.47	3.7909	8.5	(1,-1,1)
24.07	3.6976	4.5	(1,1,-1)
24.64	3.6128	1.8	(1,-1,-2)
26.09	3.4153	4.1	(1,0,-3)
26.12	3.4111	1.7	(1,1,3)
26.58	3.3539	4.6	(1,-1,2)
27.52	3.2407	6.9	(0,1,-3)
27.79	3.2106	2.1	(1,1,-2)
28.31	3.1526	1.5	(1,-1,-3)
29.31	3.0473	1.4	(1,0,4)
30.47	2.9333	8.2	(1,1,4)

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Energy Properties

Formation Energy/atom

0.12614

eV/atom

Energy/atom

-3.40175

eV/atom

Energy above Hull

0.2076

eV/atom

Uncorrected Energy

-3.4373

eV/atom

Volume/atom

19.19

Å³

c/a Ratio

2.4130

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

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

0.696

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaacjcqd aaadznjz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073819

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073819, 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   5.78322100
_cell_length_b   5.86298076
_cell_length_c   13.95484399
_cell_angle_alpha   77.87960186
_cell_angle_beta   84.66930913
_cell_angle_gamma   88.42118538
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg12 Si12'
_cell_volume   460.60161805
_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  0.19651200  0.84408400  0.01762200  1.0
  Mg  Mg1  1  0.13538700  0.91573700  0.35162600  1.0
  Mg  Mg2  1  0.82214200  0.91928200  0.72418000  1.0
  Mg  Mg3  1  0.68979800  0.57934800  0.05770400  1.0
  Mg  Mg4  1  0.61814400  0.62466000  0.37853500  1.0
  Mg  Mg5  1  0.38825800  0.69015700  0.67032500  1.0
  Mg  Mg6  1  0.66713500  0.04021400  0.13998800  1.0
  Mg  Mg7  1  0.61252900  0.05486900  0.46753600  1.0
  Mg  Mg8  1  0.29888800  0.10935500  0.80541900  1.0
  Mg  Mg9  1  0.17061100  0.28172800  0.13214400  1.0
  Mg  Mg10  1  0.11218700  0.38732800  0.42464400  1.0
  Mg  Mg11  1  0.78291800  0.40355500  0.77809100  1.0
  Si  Si12  1  0.95538400  0.27477800  0.96513000  1.0
  Si  Si13  1  0.84287800  0.27211200  0.28459600  1.0
  Si  Si14  1  0.09781200  0.29032300  0.63082800  1.0
  Si  Si15  1  0.45419100  0.29279400  0.96143900  1.0
  Si  Si16  1  0.43827000  0.28455400  0.28209300  1.0
  Si  Si17  1  0.52765600  0.27506400  0.61698400  1.0
  Si  Si18  1  0.35811800  0.68395800  0.20421200  1.0
  Si  Si19  1  0.84062700  0.63124800  0.55869600  1.0
  Si  Si20  1  0.20017800  0.59494700  0.86475900  1.0
  Si  Si21  1  0.94700600  0.67555700  0.20815900  1.0
  Si  Si22  1  0.12643700  0.95946900  0.54649700  1.0
  Si  Si23  1  0.71693800  0.98486500  0.91637400  1.0

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