Mg4Si3

传统材料 TRA

MP-ID: mp-1074465 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074465

Elements

Sites

Density

2.1429

g/cm³

Volume

281.25

Å³

Cell a

6.1083

Cell b

6.6716

Cell c

7.5592

α Angle

105.97

β Angle

100.47

γ Angle

101.26

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
12.58	7.0370	8.5	(0,0,1)
14.30	6.1943	4.2	(0,1,0)
15.27	5.8009	2.9	(1,0,0)
15.72	5.6366	5.8	(0,1,-1)
17.21	5.1519	4.1	(1,0,-1)
18.04	4.9183	4.2	(1,-1,0)
21.58	4.1174	10.2	(1,-1,1)
21.96	4.0476	2.6	(0,1,1)
22.16	4.0114	10.1	(1,0,1)
22.39	3.9716	7.0	(1,1,-1)
23.58	3.7737	15.5	(1,1,0)
24.75	3.5973	25.2	(0,1,-2)
25.31	3.5185	3.8	(0,0,2)
26.14	3.4095	11.7	(1,0,-2)
27.78	3.2114	1.1	(1,1,-2)
28.83	3.0972	25.7	(0,2,0)
28.94	3.0848	11.3	(1,-2,0)
29.35	3.0436	12.6	(1,-2,1)
30.26	2.9541	21.6	(2,0,-1)
30.45	2.9355	8.6	(2,-1,0)
30.58	2.9233	10.9	(1,-1,2)
30.64	2.9182	19.1	(1,1,1)
31.75	2.8183	47.3	(0,2,-2)
31.84	2.8110	11.1	(2,-1,-1)

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Energy Properties

Formation Energy/atom

0.09461

eV/atom

Energy/atom

-3.16222

eV/atom

Energy above Hull

0.1877

eV/atom

Uncorrected Energy

-3.1927

eV/atom

Volume/atom

20.09

Å³

c/a Ratio

1.2375

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.571

Element Family

N/A

Solute Fraction

0.429

Interstitial Fraction

0.429

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.738

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdnj aaaebzhb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074465

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074465, 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_Mg4Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.10827500
_cell_length_b   6.67157267
_cell_length_c   7.55918852
_cell_angle_alpha   105.97485166
_cell_angle_beta   100.46952366
_cell_angle_gamma   101.25942841
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   281.25279555
_cell_formula_units_Z   2
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  0.23690500  0.67162600  0.75732700  1.0
  Mg  Mg1  1  0.77054500  0.73483700  0.82443100  1.0
  Mg  Mg2  1  0.40551200  0.68054800  0.38456600  1.0
  Mg  Mg3  1  0.62689800  0.04302400  0.15122000  1.0
  Mg  Mg4  1  0.43076400  0.37671200  0.94517100  1.0
  Mg  Mg5  1  0.92322400  0.35244500  0.96608100  1.0
  Mg  Mg6  1  0.50070500  0.28723600  0.53070000  1.0
  Mg  Mg7  1  0.00063700  0.01984700  0.60086200  1.0
  Si  Si8  1  0.78958400  0.69225300  0.19226100  1.0
  Si  Si9  1  0.84438100  0.58184400  0.47193500  1.0
  Si  Si10  1  0.15377500  0.79834900  0.11328600  1.0
  Si  Si11  1  0.55103900  0.02011600  0.73613500  1.0
  Si  Si12  1  0.04475900  0.30771900  0.41572800  1.0
  Si  Si13  1  0.22136100  0.18349300  0.16045900  1.0

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