Mg4Si3

Traditional Materials TRA

MP-ID: mp-1074404 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si3

MP-ID

mp-1074404

Elements

Sites

Density

2.1402

g/cm³

Volume

281.61

Å³

Cell a

6.1433

Cell b

7.1623

Cell c

7.3432

α Angle

112.59

β Angle

88.22

γ Angle

108.37

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
13.13	6.7439	26.8	(0,0,1)
15.06	5.8840	9.7	(0,1,-1)
15.28	5.7995	2.9	(1,0,0)
17.11	5.1829	2.4	(1,-1,0)
18.98	4.6764	4.3	(1,-1,1)
21.21	4.1895	6.0	(1,0,1)
22.91	3.8818	11.5	(0,1,1)
23.79	3.7397	5.1	(1,1,-1)
23.99	3.7088	23.3	(1,-1,-1)
24.13	3.6883	10.3	(1,1,0)
24.56	3.6248	21.7	(0,1,-2)
26.09	3.4149	3.8	(1,-2,1)
26.29	3.3893	3.6	(0,2,-1)
27.64	3.2276	1.3	(1,-2,0)
28.58	3.1228	11.4	(0,2,0)
29.24	3.0546	6.9	(1,0,-2)
29.39	3.0390	19.1	(2,-1,0)
30.10	2.9686	8.1	(1,1,-2)
30.38	2.9420	10.6	(0,2,-2)
30.84	2.8998	15.5	(2,0,0)
30.91	2.8929	9.8	(1,-2,2)
30.91	2.8929	10.0	(1,1,1)
31.25	2.8626	100.0	(2,-1,1)
32.05	2.7930	1.8	(1,0,2)

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Energy Properties

Formation Energy/atom

0.05053

eV/atom

Energy/atom

-3.20630

eV/atom

Energy above Hull

0.1436

eV/atom

Uncorrected Energy

-3.2367

eV/atom

Volume/atom

20.12

Å³

c/a Ratio

1.1953

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

0.767

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (2)

aaacjdku aaadedsc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074404

Reference Citation

The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074404, 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   6.14334100
_cell_length_b   7.16228898
_cell_length_c   7.34320505
_cell_angle_alpha   112.59133089
_cell_angle_beta   88.22205801
_cell_angle_gamma   108.36802026
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si3
_chemical_formula_sum   'Mg8 Si6'
_cell_volume   281.61485019
_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  0.06634900  0.80387900  0.76472700  1.0
  Mg  Mg1  1  0.27332800  0.16237400  0.17987000  1.0
  Mg  Mg2  1  0.65126200  0.35248700  0.61095500  1.0
  Mg  Mg3  1  0.94762500  0.02835200  0.48275200  1.0
  Mg  Mg4  1  0.37427500  0.86857600  0.41945300  1.0
  Mg  Mg5  1  0.86581100  0.52023500  0.31750200  1.0
  Mg  Mg6  1  0.72158500  0.13916600  0.89500000  1.0
  Mg  Mg7  1  0.57862400  0.68996100  0.99042800  1.0
  Si  Si8  1  0.69366100  0.10282200  0.24406900  1.0
  Si  Si9  1  0.09859300  0.42753900  0.80899000  1.0
  Si  Si10  1  0.31625900  0.20345900  0.81404800  1.0
  Si  Si11  1  0.03436400  0.72145100  0.08925900  1.0
  Si  Si12  1  0.24003900  0.49562800  0.51544900  1.0
  Si  Si13  1  0.63828400  0.73423400  0.61759900  1.0

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