MgSi2

传统材料 TRA

MP-ID: mp-1073519 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073519

Elements

Sites

Density

2.4651

g/cm³

Volume

216.84

Å³

Cell a

3.6519

Cell b

5.4500

Cell c

11.6472

α Angle

84.08

β Angle

83.64

γ Angle

70.67

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
7.66	11.5464	7.1	(0,0,1)
15.35	5.7732	43.9	(0,0,2)
17.29	5.1297	1.2	(0,1,0)
18.42	4.8163	2.7	(0,1,1)
19.43	4.5693	2.3	(0,1,-1)
22.35	3.9772	7.7	(0,1,2)
23.11	3.8488	1.7	(0,0,3)
24.01	3.7065	20.2	(0,1,-2)
26.14	3.4085	2.2	(1,1,0)
26.47	3.3678	1.7	(1,0,1)
27.70	3.2208	5.7	(1,0,-1)
27.98	3.1890	1.6	(0,1,3)
28.23	3.1609	3.5	(1,1,-1)
28.66	3.1150	3.7	(1,1,2)
29.15	3.0635	2.1	(1,0,2)
30.00	2.9789	5.8	(0,1,-3)
30.98	2.8866	9.3	(0,0,4)
31.37	2.8511	49.2	(1,0,-2)
32.16	2.7832	1.5	(1,1,-2)
32.79	2.7313	100.0	(1,1,3)
34.56	2.5955	24.9	(0,1,4)
34.98	2.5649	16.8	(0,2,0)
35.30	2.5423	14.7	(0,2,1)
35.86	2.5040	49.0	(1,-1,0)

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Energy Properties

Formation Energy/atom

0.18998

eV/atom

Energy/atom

-3.97038

eV/atom

Energy above Hull

0.2443

eV/atom

Uncorrected Energy

-4.0177

eV/atom

Volume/atom

18.07

Å³

c/a Ratio

3.1894

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Si · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.667

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.540

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjcex aaadehel

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073519

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073519, 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

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Raw CIF Data

# generated using pymatgen
data_MgSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65185300
_cell_length_b   5.45001003
_cell_length_c   11.64717569
_cell_angle_alpha   84.08075143
_cell_angle_beta   83.64177366
_cell_angle_gamma   70.66594190
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   216.84435598
_cell_formula_units_Z   4
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  0.49145300  0.61860500  0.09110200  1.0
  Mg  Mg1  1  0.28071300  0.17983600  0.93446500  1.0
  Mg  Mg2  1  0.71291500  0.78132800  0.57293500  1.0
  Mg  Mg3  1  0.51457900  0.32180600  0.42664800  1.0
  Si  Si4  1  0.61209300  0.65918000  0.85802400  1.0
  Si  Si5  1  0.14204000  0.23888200  0.22355900  1.0
  Si  Si6  1  0.87125900  0.67992000  0.28442300  1.0
  Si  Si7  1  0.35413700  0.44705400  0.71912300  1.0
  Si  Si8  1  0.76931700  0.05722200  0.11984500  1.0
  Si  Si9  1  0.01397300  0.90990700  0.76925800  1.0
  Si  Si10  1  0.00067900  0.23663300  0.61428800  1.0
  Si  Si11  1  0.23685300  0.86970500  0.38640900  1.0

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