Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074272 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074272

Elements

Sites

Density

2.1253

g/cm³

Volume

283.59

Å³

Cell a

6.9895

Cell b

7.1317

Cell c

7.3884

α Angle

66.30

β Angle

61.92

γ Angle

64.30

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
14.03	6.3136	76.5	(0,0,1)
14.23	6.2243	10.5	(0,1,0)
15.07	5.8775	44.5	(1,0,0)
15.67	5.6542	34.4	(1,1,1)
16.51	5.3707	6.8	(1,0,1)
17.34	5.1153	2.9	(1,1,0)
22.41	3.9666	2.2	(0,1,-1)
23.76	3.7450	4.0	(1,-1,0)
24.11	3.6911	24.3	(1,0,-1)
24.30	3.6634	27.1	(1,1,2)
25.11	3.5464	6.3	(1,2,1)
25.54	3.4876	12.3	(2,1,1)
26.70	3.3393	45.4	(1,-1,1)
28.09	3.1764	1.2	(1,2,0)
28.27	3.1568	22.4	(0,0,2)
28.34	3.1491	6.2	(0,1,2)
28.53	3.1289	21.8	(2,0,1)
28.65	3.1157	1.4	(0,2,1)
28.66	3.1145	30.6	(1,-1,-1)
28.68	3.1122	6.0	(0,2,0)
29.08	3.0703	12.1	(2,1,2)
29.42	3.0356	9.1	(2,1,0)
29.64	3.0139	14.0	(1,2,2)
30.16	2.9630	19.9	(2,2,1)

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Energy Properties

Formation Energy/atom

0.07516

eV/atom

Energy/atom

-3.18167

eV/atom

Energy above Hull

0.1683

eV/atom

Uncorrected Energy

-3.2121

eV/atom

Volume/atom

20.26

Å³

c/a Ratio

1.0571

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

0.751

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdfu aaaefira

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074272

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074272, 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   6.98945300
_cell_length_b   7.13171064
_cell_length_c   7.38840248
_cell_angle_alpha   66.30347690
_cell_angle_beta   61.91703881
_cell_angle_gamma   64.30173066
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   283.58623861
_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  0.91286800  0.35215800  0.10183900  1.0
  Mg  Mg1  1  0.91755100  0.89114500  0.36171400  1.0
  Mg  Mg2  1  0.09214300  0.34049200  0.41553600  1.0
  Mg  Mg3  1  0.38510200  0.40212000  0.82920100  1.0
  Mg  Mg4  1  0.41059000  0.61177400  0.12243400  1.0
  Mg  Mg5  1  0.58523300  0.69690200  0.37409400  1.0
  Mg  Mg6  1  0.74892000  0.91986500  0.83365800  1.0
  Mg  Mg7  1  0.26737300  0.99560100  0.79173700  1.0
  Si  Si8  1  0.68370000  0.65081000  0.70457300  1.0
  Si  Si9  1  0.51841000  0.28816900  0.45881900  1.0
  Si  Si10  1  0.57421000  0.13265800  0.18937800  1.0
  Si  Si11  1  0.29774200  0.02341300  0.16972400  1.0
  Si  Si12  1  0.02962100  0.67725500  0.06210600  1.0
  Si  Si13  1  0.82645600  0.26758700  0.83521800  1.0

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