Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075269 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075269

Elements

Sites

Density

2.3035

g/cm³

Volume

267.09

Å³

Cell a

4.8790

Cell b

7.4208

Cell c

7.9041

α Angle

85.68

β Angle

73.30

γ Angle

77.02

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
11.69	7.5703	20.9	(0,0,1)
12.24	7.2308	13.5	(0,1,0)
16.86	5.2594	10.0	(0,1,1)
17.06	5.1988	44.8	(0,1,-1)
19.44	4.5666	2.2	(1,0,0)
19.71	4.5037	28.4	(1,0,1)
20.68	4.2949	8.8	(1,1,0)
23.50	3.7851	10.2	(0,0,2)
24.62	3.6154	5.1	(0,2,0)
25.18	3.5367	13.1	(1,-1,0)
25.43	3.5028	11.7	(1,0,-1)
25.46	3.4982	10.7	(1,-1,1)
26.06	3.4190	19.6	(1,0,2)
26.45	3.3695	4.7	(0,1,2)
26.47	3.3674	2.8	(1,1,-1)
26.89	3.3157	15.1	(1,1,2)
27.21	3.2773	1.7	(0,2,1)
27.46	3.2478	3.9	(0,2,-1)
28.04	3.1827	11.2	(1,2,0)
30.05	2.9738	15.9	(1,-1,-1)
30.76	2.9063	2.0	(1,-1,2)
32.67	2.7408	6.3	(1,2,-1)
32.86	2.7255	66.0	(1,2,2)
34.09	2.6297	29.3	(0,2,2)

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Energy Properties

Formation Energy/atom

0.15837

eV/atom

Energy/atom

-3.64058

eV/atom

Energy above Hull

0.2282

eV/atom

Uncorrected Energy

-3.6812

eV/atom

Volume/atom

19.08

Å³

c/a Ratio

1.6200

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

Si · 0.571

Element Family

N/A

Solute Fraction

0.429

Interstitial Fraction

0.571

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.501

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjeso aaaegcvb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075269

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075269, 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_Mg3Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87901700
_cell_length_b   7.42081867
_cell_length_c   7.90412428
_cell_angle_alpha   85.67910022
_cell_angle_beta   73.30041065
_cell_angle_gamma   77.02327171
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   267.09105077
_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  0.72659400  0.83231200  0.59240700  1.0
  Mg  Mg1  1  0.38992100  0.65568200  0.40333500  1.0
  Mg  Mg2  1  0.58530700  0.80817000  0.00118500  1.0
  Mg  Mg3  1  0.57033900  0.14475800  0.23275400  1.0
  Mg  Mg4  1  0.94828100  0.37814100  0.42886900  1.0
  Mg  Mg5  1  0.10026000  0.25527200  0.97299600  1.0
  Si  Si6  1  0.35740600  0.47929300  0.11868900  1.0
  Si  Si7  1  0.09282400  0.00018200  0.27515200  1.0
  Si  Si8  1  0.09579200  0.55221000  0.72843000  1.0
  Si  Si9  1  0.58854600  0.49448400  0.80954200  1.0
  Si  Si10  1  0.93368300  0.72112600  0.22706300  1.0
  Si  Si11  1  0.43694700  0.27429500  0.59476500  1.0
  Si  Si12  1  0.18641100  0.02524300  0.56451200  1.0
  Si  Si13  1  0.73432100  0.12527100  0.80363000  1.0

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