MgSi

传统材料 TRA

MP-ID: mp-1073820 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1073820

Elements

Sites

Density

2.3401

g/cm³

Volume

446.11

Å³

Cell a

5.2475

Cell b

6.0570

Cell c

14.3473

α Angle

91.35

β Angle

89.81

γ Angle

101.88

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
19.20	4.6215	1.5	(0,1,-2)
21.30	4.1719	25.4	(1,0,2)
21.44	4.1437	4.7	(1,-1,-1)
23.64	3.7643	1.6	(0,1,-3)
24.19	3.6790	6.3	(0,1,3)
25.18	3.5369	2.1	(1,1,0)
25.85	3.4461	3.3	(1,1,-1)
27.51	3.2429	1.2	(1,-1,3)
29.42	3.0365	1.3	(0,1,4)
30.67	2.9151	5.3	(0,2,-1)
30.96	2.8881	9.8	(0,2,1)
31.23	2.8642	4.2	(1,1,-3)
31.60	2.8310	1.3	(1,-2,0)
32.10	2.7888	33.5	(1,-2,1)
32.10	2.7885	4.5	(1,-1,4)
32.37	2.7661	5.0	(1,-2,-1)
32.42	2.7612	60.7	(0,2,-2)
32.62	2.7454	13.1	(1,-1,-4)
32.98	2.7159	2.8	(0,2,2)
33.79	2.6528	9.9	(1,-2,2)
34.30	2.6141	72.7	(1,-2,-2)
35.11	2.5556	4.9	(2,-1,0)
35.26	2.5453	13.2	(0,2,-3)
35.38	2.5373	14.0	(1,1,-4)

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Energy Properties

Formation Energy/atom

0.08719

eV/atom

Energy/atom

-3.44070

eV/atom

Energy above Hull

0.1686

eV/atom

Uncorrected Energy

-3.4762

eV/atom

Volume/atom

18.59

Å³

c/a Ratio

2.7342

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0031

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

0.722

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaacjcqb aaadznqm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073820

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073820, 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   5.24745100
_cell_length_b   6.05697958
_cell_length_c   14.34731405
_cell_angle_alpha   91.35392200
_cell_angle_beta   89.81123163
_cell_angle_gamma   101.88416033
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg12 Si12'
_cell_volume   446.11146271
_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  0.88860800  0.31789200  0.11362500  1.0
  Mg  Mg1  1  0.26914800  0.70873800  0.41983700  1.0
  Mg  Mg2  1  0.60033500  0.59064800  0.75510800  1.0
  Mg  Mg3  1  0.93275900  0.82569500  0.08818800  1.0
  Mg  Mg4  1  0.21126300  0.20074600  0.44797200  1.0
  Mg  Mg5  1  0.53515400  0.08072400  0.78101200  1.0
  Mg  Mg6  1  0.46484600  0.91927600  0.21898800  1.0
  Mg  Mg7  1  0.78873700  0.79925400  0.55202800  1.0
  Mg  Mg8  1  0.11139200  0.68210800  0.88637500  1.0
  Mg  Mg9  1  0.39966500  0.40935200  0.24489200  1.0
  Mg  Mg10  1  0.73085200  0.29126200  0.58016300  1.0
  Mg  Mg11  1  0.06724100  0.17430500  0.91181200  1.0
  Si  Si12  1  0.37285500  0.63303000  0.06319400  1.0
  Si  Si13  1  0.69433600  0.06978500  0.39803200  1.0
  Si  Si14  1  0.01763500  0.97192300  0.72950700  1.0
  Si  Si15  1  0.36722500  0.20725800  0.06815000  1.0
  Si  Si16  1  0.71285800  0.48406400  0.40195000  1.0
  Si  Si17  1  0.04118200  0.38295100  0.73524000  1.0
  Si  Si18  1  0.98236500  0.02807700  0.27049300  1.0
  Si  Si19  1  0.30566400  0.93021500  0.60196800  1.0
  Si  Si20  1  0.62714500  0.36697000  0.93680600  1.0
  Si  Si21  1  0.95881800  0.61704900  0.26476000  1.0
  Si  Si22  1  0.28714200  0.51593600  0.59805000  1.0
  Si  Si23  1  0.63277500  0.79274200  0.93185000  1.0

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