Mg3Si4

Traditional Materials TRA

MP-ID: mp-1075217 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg3Si4

MP-ID

mp-1075217

Elements

Sites

Density

2.4609

g/cm³

Volume

250.02

Å³

Cell a

2.9066

Cell b

9.7101

Cell c

10.0146

α Angle

116.26

β Angle

91.60

γ Angle

97.64

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
9.90	8.9380	15.8	(0,0,1)
10.29	8.5926	2.1	(0,1,0)
17.24	5.1441	2.9	(0,1,1)
17.77	4.9901	6.1	(0,1,-2)
18.45	4.8091	1.7	(0,2,-1)
20.67	4.2963	3.7	(0,2,0)
21.28	4.1763	4.6	(0,2,-2)
26.77	3.3305	3.8	(0,2,1)
26.90	3.3146	2.0	(0,1,-3)
28.45	3.1373	2.5	(0,3,-2)
29.99	2.9793	1.7	(0,0,3)
31.20	2.8670	22.4	(1,0,0)
31.25	2.8626	7.8	(1,-1,0)
31.83	2.8110	1.4	(1,0,-1)
32.15	2.7842	7.4	(0,3,-3)
32.33	2.7687	3.2	(1,-1,1)
33.36	2.6855	9.5	(1,-1,-1)
33.72	2.6581	14.3	(1,1,-1)
33.75	2.6556	3.0	(1,0,1)
34.29	2.6154	16.8	(1,-2,1)
34.55	2.5961	31.1	(1,1,0)
34.68	2.5863	2.0	(1,-2,0)
34.88	2.5721	1.3	(0,2,2)
35.51	2.5280	3.5	(1,0,-2)

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Energy Properties

Formation Energy/atom

0.25327

eV/atom

Energy/atom

-3.54568

eV/atom

Energy above Hull

0.3231

eV/atom

Uncorrected Energy

-3.5863

eV/atom

Volume/atom

17.86

Å³

c/a Ratio

3.4455

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0032

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.453

Family

Binary Alloy

Matrix Element

Si · 0.571

Related Tasks

Related computation task IDs (2)

aaacjeqx aaaefutc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075217

Reference Citation

The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075217, 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   2.90658900
_cell_length_b   9.71006269
_cell_length_c   10.01455792
_cell_angle_alpha   116.26117278
_cell_angle_beta   91.60434488
_cell_angle_gamma   97.64275720
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Si4
_chemical_formula_sum   'Mg6 Si8'
_cell_volume   250.01626755
_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  0.84519700  0.34490100  0.87217400  1.0
  Mg  Mg1  1  0.19604900  0.06672000  0.87121800  1.0
  Mg  Mg2  1  0.89683700  0.18293000  0.20569500  1.0
  Mg  Mg3  1  0.13600700  0.53056300  0.46463700  1.0
  Mg  Mg4  1  0.58859100  0.66169400  0.04894300  1.0
  Mg  Mg5  1  0.36637800  0.94636800  0.33286400  1.0
  Si  Si6  1  0.46271700  0.40644200  0.14059300  1.0
  Si  Si7  1  0.68524500  0.68474600  0.33331100  1.0
  Si  Si8  1  0.48785400  0.75830300  0.77424200  1.0
  Si  Si9  1  0.39302400  0.48828200  0.72957700  1.0
  Si  Si10  1  0.54081900  0.28796600  0.48893800  1.0
  Si  Si11  1  0.57826000  0.87507300  0.59724600  1.0
  Si  Si12  1  0.06820900  0.11887800  0.60958400  1.0
  Si  Si13  1  0.24829300  0.90050200  0.03105500  1.0

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