Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074380 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074380

Elements

Sites

Density

2.0923

g/cm³

Volume

288.06

Å³

Cell a

7.3948

Cell b

6.8036

Cell c

6.2492

α Angle

103.62

β Angle

99.47

γ Angle

104.08

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
12.70	6.9712	2.1	(1,0,0)
15.01	5.9028	11.4	(0,0,1)
15.92	5.5674	11.2	(1,-1,0)
17.25	5.1409	1.2	(1,0,-1)
17.35	5.1099	74.0	(0,1,-1)
21.20	4.1900	11.4	(1,-1,1)
21.58	4.1180	1.4	(1,1,0)
21.90	4.0584	9.0	(1,0,1)
21.91	4.0559	2.9	(1,1,-1)
22.66	3.9235	42.6	(1,-1,-1)
23.40	3.8020	10.8	(0,1,1)
25.29	3.5215	2.1	(2,-1,0)
25.56	3.4856	41.0	(2,0,0)
26.46	3.3685	3.1	(2,0,-1)
27.35	3.2612	5.1	(1,-2,0)
27.93	3.1948	4.6	(0,2,-1)
28.24	3.1598	8.8	(0,2,0)
28.49	3.1326	10.5	(2,-1,-1)
28.69	3.1116	3.7	(1,-2,1)
29.48	3.0295	29.1	(0,1,-2)
29.97	2.9814	31.7	(1,0,-2)
30.25	2.9547	6.2	(1,1,1)
30.28	2.9514	100.0	(0,0,2)
30.55	2.9263	33.5	(2,-1,1)

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Energy Properties

Formation Energy/atom

0.17256

eV/atom

Energy/atom

-3.08427

eV/atom

Energy above Hull

0.2657

eV/atom

Uncorrected Energy

-3.1147

eV/atom

Volume/atom

20.58

Å³

c/a Ratio

0.8451

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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

0.686

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdju aaaeftpo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074380

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074380, 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   7.39477262
_cell_length_b   6.80355736
_cell_length_c   6.24918657
_cell_angle_alpha   103.62080754
_cell_angle_beta   99.47321983
_cell_angle_gamma   104.07708301
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   288.05738193
_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  0.46448500  0.89497700  0.59431100  1.0
  Mg  Mg1  1  0.10356100  0.22377900  0.07094300  1.0
  Mg  Mg2  1  0.19489800  0.62742400  0.99104100  1.0
  Mg  Mg3  1  0.44050600  0.39859100  0.55958000  1.0
  Mg  Mg4  1  0.02862900  0.56375400  0.46010000  1.0
  Mg  Mg5  1  0.48619500  0.07941200  0.13681800  1.0
  Mg  Mg6  1  0.77318800  0.39967000  0.96777300  1.0
  Mg  Mg7  1  0.79462000  0.84496300  0.40704000  1.0
  Si  Si8  1  0.07164300  0.23960200  0.61950500  1.0
  Si  Si9  1  0.73383400  0.21769800  0.53749300  1.0
  Si  Si10  1  0.57892100  0.72739100  0.93405500  1.0
  Si  Si11  1  0.49978900  0.49559100  0.16947300  1.0
  Si  Si12  1  0.15711200  0.96231700  0.34605900  1.0
  Si  Si13  1  0.92257700  0.82474300  0.95587600  1.0

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