Mg4Si3

Traditional Materials TRA

MP-ID: mp-1078478 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1078478

Elements

Sites

Density

2.0595

g/cm³

Volume

292.64

Å³

Cell a

6.8349

Cell b

7.2139

Cell c

10.8559

α Angle

125.88

β Angle

44.67

γ Angle

125.22

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
14.65	6.0465	18.6	(1,-1,1)
16.75	5.2936	72.3	(0,1,-1)
20.93	4.2449	11.1	(1,0,2)
22.80	3.8998	2.9	(0,1,1)
25.04	3.5565	60.9	(1,-2,2)
28.21	3.1632	50.5	(2,-1,3)
28.34	3.1496	29.8	(1,1,1)
29.55	3.0233	17.2	(2,-2,2)
30.05	2.9742	1.5	(2,-1,1)
31.60	2.8315	61.6	(1,-1,-1)
32.18	2.7817	16.3	(2,0,2)
32.37	2.7659	43.0	(1,-2,0)
33.29	2.6914	2.4	(1,1,-1)
33.78	2.6535	1.3	(2,-2,4)
33.87	2.6468	39.0	(0,2,-2)
35.60	2.5222	2.0	(0,1,-3)
37.87	2.3760	23.5	(2,-3,3)
38.07	2.3637	44.7	(1,-2,4)
39.06	2.3060	20.4	(2,0,0)
39.28	2.2935	100.0	(1,0,-2)
40.24	2.2411	84.5	(3,-2,4)
40.56	2.2242	45.7	(1,-3,3)
41.18	2.1923	5.8	(1,-3,1)
41.62	2.1700	27.4	(3,-1,3)

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Energy Properties

Formation Energy/atom

0.17733

eV/atom

Energy/atom

-3.07950

eV/atom

Energy above Hull

0.2704

eV/atom

Uncorrected Energy

-3.1099

eV/atom

Volume/atom

20.90

Å³

c/a Ratio

1.5883

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

0.683

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjjka aaacjjkb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078478

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1078478, 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   6.83493967
_cell_length_b   7.21389587
_cell_length_c   10.85585246
_cell_angle_alpha   125.87856573
_cell_angle_beta   44.66887395
_cell_angle_gamma   125.21669337
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   292.64302348
_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  0.27052700  0.53866100  0.20468200  1.0
  Mg  Mg1  1  0.68195000  0.14079100  0.90696700  1.0
  Mg  Mg2  1  0.68195100  0.64078900  0.40696600  1.0
  Mg  Mg3  1  0.00213400  0.47189700  0.66145300  1.0
  Mg  Mg4  1  0.40337300  0.56675700  0.87004800  1.0
  Mg  Mg5  1  0.40337300  0.06675700  0.37004800  1.0
  Mg  Mg6  1  0.27052700  0.03866100  0.70468200  1.0
  Mg  Mg7  1  0.00213500  0.97189600  0.16145200  1.0
  Si  Si8  1  0.34522800  0.30309200  0.28327200  1.0
  Si  Si9  1  0.90810300  0.27177800  0.07884900  1.0
  Si  Si10  1  0.34523000  0.80309200  0.78327100  1.0
  Si  Si11  1  0.76376400  0.33197900  0.49467500  1.0
  Si  Si12  1  0.76376400  0.83198000  0.99467500  1.0
  Si  Si13  1  0.90810300  0.77177800  0.57884900  1.0

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