MgSi

传统材料 TRA

MP-ID: mp-1073816 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1073816

Elements

Sites

Density

2.2588

g/cm³

Volume

231.08

Å³

Cell a

3.8939

Cell b

6.1977

Cell c

10.1594

α Angle

94.54

β Angle

96.50

γ Angle

107.19

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
15.07	5.8792	1.1	(0,1,0)
16.55	5.3559	3.3	(0,1,-1)
17.70	5.0115	24.6	(0,0,2)
18.38	4.8275	3.2	(0,1,1)
21.90	4.0589	12.7	(0,1,-2)
24.54	3.6283	1.6	(1,0,-1)
24.67	3.6085	5.0	(0,1,2)
25.27	3.5242	7.8	(1,-1,-1)
26.44	3.3708	1.9	(1,-1,1)
26.68	3.3410	1.3	(0,0,3)
26.97	3.3058	1.5	(1,0,1)
32.17	2.7828	16.1	(1,0,2)
32.18	2.7813	52.0	(1,1,-1)
32.35	2.7672	6.2	(0,1,3)
32.42	2.7617	100.0	(1,1,0)
32.62	2.7451	3.8	(1,-2,0)
32.75	2.7346	5.2	(0,2,1)
33.46	2.6779	5.3	(0,2,-2)
33.54	2.6721	3.4	(1,0,-3)
33.82	2.6502	67.1	(1,-2,1)
33.89	2.6451	72.5	(1,-2,-1)
34.43	2.6052	2.5	(1,1,-2)
35.06	2.5594	25.5	(1,-1,-3)
35.08	2.5577	5.4	(1,1,1)

Get direct link

Energy Properties

Formation Energy/atom

0.09447

eV/atom

Energy/atom

-3.43342

eV/atom

Energy above Hull

0.1759

eV/atom

Uncorrected Energy

-3.4689

eV/atom

Volume/atom

19.26

Å³

c/a Ratio

2.6091

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0033

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

0.717

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaacjcoc aaaefuhh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073816

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073816, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89387100
_cell_length_b   6.19769220
_cell_length_c   10.15941021
_cell_angle_alpha   94.53721802
_cell_angle_beta   96.49753720
_cell_angle_gamma   107.18674740
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg6 Si6'
_cell_volume   231.08310468
_cell_formula_units_Z   6
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  0.57943200  0.08285800  0.85500700  1.0
  Mg  Mg1  1  0.58831300  0.92669500  0.14209500  1.0
  Mg  Mg2  1  0.30553100  0.23852800  0.33752500  1.0
  Mg  Mg3  1  0.85794800  0.75736100  0.66278300  1.0
  Mg  Mg4  1  0.86693600  0.49743000  0.13862500  1.0
  Mg  Mg5  1  0.30393000  0.51251100  0.86503200  1.0
  Si  Si6  1  0.58762800  0.12653000  0.59377200  1.0
  Si  Si7  1  0.98723200  0.59944000  0.41046100  1.0
  Si  Si8  1  0.97151300  0.80617600  0.94924300  1.0
  Si  Si9  1  0.19751000  0.20324400  0.05053100  1.0
  Si  Si10  1  0.57446500  0.85965100  0.40010200  1.0
  Si  Si11  1  0.17958400  0.38948600  0.59476500  1.0

Get direct link