Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075030 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075030

Elements

Sites

Density

2.4526

g/cm³

Volume

250.85

Å³

Cell a

7.5047

Cell b

7.7851

Cell c

5.0849

α Angle

92.88

β Angle

74.60

γ Angle

63.29

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
12.98	6.8184	8.6	(0,1,0)
13.76	6.4374	7.0	(1,1,0)
13.96	6.3449	4.8	(1,0,0)
18.46	4.8063	2.9	(0,0,1)
20.40	4.3529	18.3	(0,1,-1)
21.45	4.1430	4.0	(1,1,1)
22.92	3.8795	5.7	(1,2,0)
23.29	3.8189	6.9	(1,-1,0)
24.61	3.6171	13.7	(2,1,0)
24.68	3.6080	4.3	(0,1,1)
24.97	3.5657	2.7	(1,-1,1)
26.14	3.4092	1.2	(0,2,0)
26.65	3.3449	1.1	(2,1,1)
27.72	3.2187	5.9	(2,2,0)
28.13	3.1724	4.2	(2,0,0)
28.26	3.1578	9.8	(2,0,1)
28.97	3.0819	6.0	(0,2,-1)
29.19	3.0590	7.1	(1,2,-1)
29.98	2.9802	6.4	(1,2,1)
31.18	2.8690	4.9	(2,2,1)
34.15	2.6256	5.8	(1,-1,-1)
34.75	2.5814	22.4	(2,1,-1)
34.96	2.5669	2.2	(1,3,0)
35.15	2.5535	10.7	(0,2,1)

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Energy Properties

Formation Energy/atom

0.17149

eV/atom

Energy/atom

-3.62747

eV/atom

Energy above Hull

0.2413

eV/atom

Uncorrected Energy

-3.6680

eV/atom

Volume/atom

17.92

Å³

c/a Ratio

0.6776

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

0.492

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjeiy aaaegbni

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075030

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075030, 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   7.50472101
_cell_length_b   7.78513657
_cell_length_c   5.08490495
_cell_angle_alpha   92.88394931
_cell_angle_beta   74.60066131
_cell_angle_gamma   63.29443773
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   250.85481294
_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  0.51544300  0.60684300  0.24172100  1.0
  Mg  Mg1  1  0.80518800  0.48176800  0.60541500  1.0
  Mg  Mg2  1  0.20773300  0.08567700  0.39354600  1.0
  Mg  Mg3  1  0.67034500  0.16556100  0.34320000  1.0
  Mg  Mg4  1  0.98938100  0.61515500  0.00907700  1.0
  Mg  Mg5  1  0.24330800  0.83295500  0.86831800  1.0
  Si  Si6  1  0.33220900  0.16360800  0.85003400  1.0
  Si  Si7  1  0.82447800  0.08509300  0.78030200  1.0
  Si  Si8  1  0.61356900  0.90144900  0.98364900  1.0
  Si  Si9  1  0.61520100  0.85411600  0.48670500  1.0
  Si  Si10  1  0.94809300  0.27392400  0.02265400  1.0
  Si  Si11  1  0.24491200  0.45356100  0.41355700  1.0
  Si  Si12  1  0.41601900  0.42879300  0.84270300  1.0
  Si  Si13  1  0.07434900  0.80485700  0.41263900  1.0

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