Mg2Si3

传统材料 TRA

MP-ID: mp-1073134 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg2Si3

MP-ID

mp-1073134

Elements

Sites

Density

2.3507

g/cm³

Volume

375.44

Å³

Cell a

3.7933

Cell b

5.9454

Cell c

16.9104

α Angle

93.14

β Angle

92.12

γ Angle

99.26

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
5.24	16.8667	3.0	(0,0,1)
10.49	8.4334	4.5	(0,0,2)
15.13	5.8568	1.0	(0,1,0)
15.71	5.6415	3.0	(0,1,-1)
16.32	5.4300	11.2	(0,1,1)
17.90	4.9557	21.9	(0,1,-2)
18.97	4.6773	5.4	(0,1,2)
21.22	4.1868	10.7	(0,1,-3)
22.59	3.9365	2.6	(0,1,3)
23.79	3.7398	2.1	(1,0,0)
24.13	3.6876	1.4	(1,0,-1)
24.62	3.6158	3.0	(1,0,1)
25.25	3.5266	2.2	(0,1,-4)
26.09	3.4152	5.4	(1,-1,0)
26.42	3.3734	1.6	(0,0,5)
26.52	3.3613	3.4	(1,0,2)
26.60	3.3516	5.0	(1,-1,-1)
26.80	3.3262	1.5	(0,1,4)
28.13	3.1727	4.6	(1,-1,-2)
28.26	3.1584	8.6	(1,-1,2)
29.29	3.0492	26.3	(1,0,3)
30.39	2.9416	3.6	(1,1,0)
30.49	2.9315	25.1	(1,1,-1)
30.53	2.9284	2.0	(0,2,0)

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Energy Properties

Formation Energy/atom

0.18945

eV/atom

Energy/atom

-3.71793

eV/atom

Energy above Hull

0.2546

eV/atom

Uncorrected Energy

-3.7605

eV/atom

Volume/atom

18.77

Å³

c/a Ratio

4.4579

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.600

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.497

Family

Binary Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (2)

aaacjbnf aaaeaomw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073134

Reference Citation

The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073134, 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

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Raw CIF Data

# generated using pymatgen
data_Mg2Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79334000
_cell_length_b   5.94544026
_cell_length_c   16.91042088
_cell_angle_alpha   93.14280838
_cell_angle_beta   92.11976814
_cell_angle_gamma   99.26371540
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Si3
_chemical_formula_sum   'Mg8 Si12'
_cell_volume   375.43548573
_cell_formula_units_Z   4
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  0.46554600  0.89790500  0.78528200  1.0
  Mg  Mg1  1  0.20030600  0.22288100  0.19468100  1.0
  Mg  Mg2  1  0.59533100  0.19703100  0.94265100  1.0
  Mg  Mg3  1  0.04676000  0.90875900  0.05333100  1.0
  Mg  Mg4  1  0.08533500  0.66429700  0.29146900  1.0
  Mg  Mg5  1  0.55298500  0.44112700  0.71308700  1.0
  Mg  Mg6  1  0.96747500  0.43029900  0.45856000  1.0
  Mg  Mg7  1  0.43262900  0.12449600  0.55472000  1.0
  Si  Si8  1  0.45314300  0.69419100  0.94625600  1.0
  Si  Si9  1  0.22437200  0.43109800  0.04882900  1.0
  Si  Si10  1  0.91833700  0.60940500  0.85785700  1.0
  Si  Si11  1  0.76247600  0.52102000  0.13568100  1.0
  Si  Si12  1  0.78380100  0.05223000  0.32615500  1.0
  Si  Si13  1  0.96759900  0.11453900  0.68120000  1.0
  Si  Si14  1  0.87761600  0.89181400  0.45553200  1.0
  Si  Si15  1  0.55058500  0.65200400  0.55620200  1.0
  Si  Si16  1  0.36929300  0.30661900  0.34488800  1.0
  Si  Si17  1  0.08219700  0.73432400  0.64336500  1.0
  Si  Si18  1  0.05504000  0.22780100  0.82253200  1.0
  Si  Si19  1  0.60907100  0.87814300  0.18783200  1.0

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