Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074518 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074518

Elements

Sites

Density

2.1861

g/cm³

Volume

275.70

Å³

Cell a

5.2034

Cell b

7.1983

Cell c

7.7400

α Angle

94.26

β Angle

101.73

γ Angle

101.90

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
11.76	7.5224	18.7	(0,0,1)
16.23	5.4622	19.4	(0,1,-1)
17.88	4.9621	21.2	(1,0,0)
18.34	4.8369	63.1	(0,1,1)
19.09	4.6483	25.0	(1,0,-1)
19.45	4.5643	28.5	(1,-1,0)
21.45	4.1423	17.0	(1,-1,-1)
23.59	3.7718	1.1	(1,0,1)
23.66	3.7612	15.8	(0,0,2)
24.06	3.6995	6.3	(1,-1,1)
24.23	3.6725	6.5	(1,1,0)
24.41	3.6467	4.4	(1,1,-1)
25.48	3.4958	8.5	(0,2,0)
25.49	3.4939	8.4	(0,1,-2)
26.33	3.3846	18.3	(1,0,-2)
26.79	3.3282	12.4	(0,2,-1)
27.68	3.2224	9.1	(1,-2,0)
28.27	3.1564	8.0	(0,1,2)
28.78	3.1023	8.3	(1,-1,-2)
29.41	3.0368	16.7	(1,1,1)
29.45	3.0327	10.5	(0,2,1)
29.79	2.9989	2.6	(1,-2,-1)
29.85	2.9935	2.1	(1,1,-2)
30.55	2.9266	49.5	(1,-2,1)

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Energy Properties

Formation Energy/atom

0.09274

eV/atom

Energy/atom

-3.16409

eV/atom

Energy above Hull

0.1858

eV/atom

Uncorrected Energy

-3.1945

eV/atom

Volume/atom

19.69

Å³

c/a Ratio

1.4875

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.739

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdou aaadbjyh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074518

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074518, 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   5.20342600
_cell_length_b   7.19833668
_cell_length_c   7.73998939
_cell_angle_alpha   94.26016002
_cell_angle_beta   101.73020605
_cell_angle_gamma   101.90478998
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   275.69804274
_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  0.05493300  0.22333200  0.85605700  1.0
  Mg  Mg1  1  0.58004500  0.12205200  0.05535600  1.0
  Mg  Mg2  1  0.84246700  0.30751000  0.45121600  1.0
  Mg  Mg3  1  0.40984900  0.58781500  0.50235900  1.0
  Mg  Mg4  1  0.48929000  0.58221100  0.11719400  1.0
  Mg  Mg5  1  0.40327500  0.05813900  0.62103600  1.0
  Mg  Mg6  1  0.01717900  0.87791500  0.20637900  1.0
  Mg  Mg7  1  0.10227200  0.66022500  0.78486300  1.0
  Si  Si8  1  0.66664200  0.81918800  0.84051100  1.0
  Si  Si9  1  0.58995300  0.41654900  0.80773200  1.0
  Si  Si10  1  0.20567300  0.26707000  0.23425200  1.0
  Si  Si11  1  0.87848300  0.92250700  0.60155100  1.0
  Si  Si12  1  0.95245400  0.49495500  0.08771400  1.0
  Si  Si13  1  0.55763600  0.91062200  0.33390000  1.0

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