Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074417 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074417

Elements

Sites

Density

2.2224

g/cm³

Volume

271.20

Å³

Cell a

5.2613

Cell b

6.4356

Cell c

8.7827

α Angle

102.28

β Angle

105.29

γ Angle

100.48

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
10.86	8.1453	4.2	(0,0,1)
14.56	6.0844	19.4	(0,1,0)
15.60	5.6805	24.0	(0,1,-1)
17.92	4.9506	4.1	(1,0,-1)
18.06	4.9105	5.4	(1,0,0)
20.17	4.4031	4.4	(1,-1,0)
20.48	4.3364	1.1	(0,1,1)
21.82	4.0726	1.3	(0,0,2)
22.13	4.0159	7.1	(1,-1,-1)
22.69	3.9189	11.2	(0,1,-2)
23.59	3.7722	1.5	(1,0,-2)
23.76	3.7450	3.0	(1,-1,1)
23.92	3.7194	5.4	(1,0,1)
24.15	3.6855	11.4	(1,1,-1)
26.04	3.4222	2.0	(1,1,0)
28.59	3.1223	1.1	(1,-1,-2)
29.36	3.0422	3.0	(0,2,0)
29.56	3.0221	32.3	(0,1,2)
30.41	2.9398	1.4	(1,-2,0)
31.13	2.8728	4.4	(1,-1,2)
31.50	2.8402	19.2	(0,2,-2)
31.55	2.8359	17.9	(1,-2,1)
31.93	2.8028	11.6	(1,1,1)
32.20	2.7801	7.6	(0,1,-3)

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Energy Properties

Formation Energy/atom

0.06488

eV/atom

Energy/atom

-3.19196

eV/atom

Energy above Hull

0.1580

eV/atom

Uncorrected Energy

-3.2224

eV/atom

Volume/atom

19.37

Å³

c/a Ratio

1.6693

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

0.758

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdlc aaaeclae

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074417

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074417, 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   5.26134400
_cell_length_b   6.43558623
_cell_length_c   8.78269775
_cell_angle_alpha   102.28494074
_cell_angle_beta   105.29406692
_cell_angle_gamma   100.47900822
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   271.19705738
_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  0.76840800  0.51338200  0.81594700  1.0
  Mg  Mg1  1  0.51542300  0.16665600  0.05947500  1.0
  Mg  Mg2  1  0.22853100  0.79933500  0.38744200  1.0
  Mg  Mg3  1  0.85828900  0.13605400  0.53534900  1.0
  Mg  Mg4  1  0.59680700  0.68789300  0.15276600  1.0
  Mg  Mg5  1  0.24427700  0.69459400  0.69191300  1.0
  Mg  Mg6  1  0.31239400  0.29617000  0.37692300  1.0
  Mg  Mg7  1  0.87639400  0.02368500  0.84905500  1.0
  Si  Si8  1  0.40444400  0.11526900  0.67561600  1.0
  Si  Si9  1  0.25745600  0.38823800  0.84840400  1.0
  Si  Si10  1  0.09306400  0.85823900  0.09688700  1.0
  Si  Si11  1  0.69801700  0.70529000  0.54412800  1.0
  Si  Si12  1  0.05736500  0.42774300  0.10297300  1.0
  Si  Si13  1  0.83896400  0.43738200  0.36317200  1.0

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