Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074536 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074536

Elements

Sites

Density

2.3248

g/cm³

Volume

259.24

Å³

Cell a

7.0589

Cell b

7.4976

Cell c

5.7901

α Angle

99.25

β Angle

100.49

γ Angle

116.50

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
14.35	6.1735	3.3	(1,-1,0)
14.64	6.0505	1.1	(1,0,0)
18.47	4.8037	1.0	(1,0,-1)
21.37	4.1580	1.9	(1,-1,-1)
22.02	4.0359	2.8	(1,-1,1)
24.04	3.7014	1.0	(0,1,1)
24.88	3.5794	1.1	(1,0,1)
27.83	3.2055	3.5	(2,-1,-1)
29.34	3.0439	2.3	(2,0,-1)
29.53	3.0252	5.5	(2,0,0)
32.88	2.7239	4.2	(2,-2,-1)
32.98	2.7157	2.2	(2,-1,1)
35.48	2.5303	1.7	(1,-1,-2)
35.75	2.5117	1.0	(1,2,-1)
36.30	2.4746	100.0	(1,-1,2)
36.76	2.4448	2.1	(0,2,-2)
37.44	2.4018	90.1	(2,0,-2)
37.48	2.3997	93.7	(1,2,0)
37.62	2.3912	88.8	(2,-3,0)
38.00	2.3681	1.3	(2,-1,-2)
38.09	2.3628	1.6	(1,-2,2)
38.57	2.3343	3.3	(2,1,0)
39.43	2.2855	4.1	(3,-1,-1)
39.76	2.2672	62.6	(3,-1,0)

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Energy Properties

Formation Energy/atom

0.12886

eV/atom

Energy/atom

-3.12797

eV/atom

Energy above Hull

0.2220

eV/atom

Uncorrected Energy

-3.1584

eV/atom

Volume/atom

18.52

Å³

c/a Ratio

0.8203

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

0.715

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdpx aaadxddc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074536

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074536, 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   7.05887127
_cell_length_b   7.49759386
_cell_length_c   5.79008980
_cell_angle_alpha   99.25195612
_cell_angle_beta   100.49327849
_cell_angle_gamma   116.50406342
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   259.24365424
_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  0.22520600  0.20183300  0.77086200  1.0
  Mg  Mg1  1  0.81059600  0.90533500  0.87187200  1.0
  Mg  Mg2  1  0.38077700  0.61145800  0.43402800  1.0
  Mg  Mg3  1  0.51474400  0.03810300  0.06823300  1.0
  Mg  Mg4  1  0.52096400  0.06901300  0.57456900  1.0
  Mg  Mg5  1  0.65491100  0.49562000  0.20893300  1.0
  Mg  Mg6  1  0.08724300  0.77181500  0.17106400  1.0
  Mg  Mg7  1  0.94843300  0.33531700  0.47183800  1.0
  Si  Si8  1  0.78085600  0.91221000  0.37004000  1.0
  Si  Si9  1  0.30806600  0.60698600  0.91386700  1.0
  Si  Si10  1  0.12590200  0.76524400  0.66497500  1.0
  Si  Si11  1  0.90989600  0.34192200  0.97802800  1.0
  Si  Si12  1  0.72758600  0.50012800  0.72903000  1.0
  Si  Si13  1  0.25472000  0.19485700  0.27260000  1.0

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