Mg6Si5

传统材料 TRA

MP-ID: mp-1073996 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg6Si5

MP-ID

mp-1073996

Elements

Sites

Density

2.3441

g/cm³

Volume

405.56

Å³

Cell a

5.2973

Cell b

5.4027

Cell c

14.5825

α Angle

83.07

β Angle

79.59

γ Angle

83.32

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
6.19	14.2676	29.7	(0,0,1)
12.41	7.1338	12.2	(0,0,2)
16.61	5.3380	10.4	(0,1,0)
17.13	5.1760	2.5	(0,1,1)
18.66	4.7559	3.3	(0,0,3)
19.17	4.6290	2.2	(1,0,-1)
19.73	4.5000	1.2	(0,1,2)
22.31	3.9856	1.6	(1,1,1)
25.55	3.4859	1.3	(1,-1,1)
27.51	3.2427	2.7	(1,0,-3)
28.65	3.1163	3.0	(0,1,4)
31.35	2.8535	9.1	(0,0,5)
31.56	2.8351	2.1	(0,1,-4)
32.17	2.7826	2.7	(1,-1,-3)
32.44	2.7603	7.4	(1,1,-3)
33.18	2.7002	5.2	(1,0,5)
33.52	2.6733	2.5	(0,2,1)
33.58	2.6690	1.2	(0,2,0)
34.08	2.6305	6.7	(2,0,1)
34.59	2.5928	8.8	(2,0,0)
34.66	2.5880	12.2	(0,2,2)
34.76	2.5809	14.7	(2,0,2)
34.78	2.5792	10.6	(1,-1,4)
34.97	2.5662	2.6	(1,1,5)

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Energy Properties

Formation Energy/atom

0.14240

eV/atom

Energy/atom

-3.21300

eV/atom

Energy above Hull

0.2313

eV/atom

Uncorrected Energy

-3.2453

eV/atom

Volume/atom

18.43

Å³

c/a Ratio

2.7528

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0025

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

Mg · 0.545

Element Family

N/A

Solute Fraction

0.455

Interstitial Fraction

0.455

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.698

Family

Mg-based Alloy

Matrix Element

Mg · 0.545

Related Tasks

Related computation task IDs (2)

aaacjcvt aaadzriw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073996

Reference Citation

The crystal structure and related material properties of Mg6Si5 were obtained from the Materials Project database (MP-ID: mp-1073996, 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_Mg6Si5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29729100
_cell_length_b   5.40269991
_cell_length_c   14.58250070
_cell_angle_alpha   83.06572123
_cell_angle_beta   79.59123374
_cell_angle_gamma   83.32276466
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6Si5
_chemical_formula_sum   'Mg12 Si10'
_cell_volume   405.56429532
_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  0.50837200  0.18541600  0.92099400  1.0
  Mg  Mg1  1  0.53739000  0.83884000  0.51531700  1.0
  Mg  Mg2  1  0.84843100  0.99580600  0.31772500  1.0
  Mg  Mg3  1  0.98739700  0.67521500  0.66083400  1.0
  Mg  Mg4  1  0.38592600  0.01796400  0.70603700  1.0
  Mg  Mg5  1  0.27621700  0.11346400  0.15400500  1.0
  Mg  Mg6  1  0.30331900  0.25021700  0.36217600  1.0
  Mg  Mg7  1  0.93998800  0.18827200  0.55084600  1.0
  Mg  Mg8  1  0.07037000  0.87391000  0.89838400  1.0
  Mg  Mg9  1  0.81411600  0.87422700  0.11297100  1.0
  Mg  Mg10  1  0.94058700  0.38297600  0.00854400  1.0
  Mg  Mg11  1  0.40039800  0.64331000  0.04285300  1.0
  Si  Si12  1  0.48780900  0.50911100  0.70313000  1.0
  Si  Si13  1  0.07590300  0.70190900  0.46749200  1.0
  Si  Si14  1  0.68637000  0.38749000  0.18965800  1.0
  Si  Si15  1  0.63605400  0.70515700  0.84900300  1.0
  Si  Si16  1  0.42427300  0.35090300  0.53828800  1.0
  Si  Si17  1  0.75817700  0.45912500  0.39707300  1.0
  Si  Si18  1  0.38917100  0.75694200  0.32102400  1.0
  Si  Si19  1  0.84261800  0.14074600  0.74298900  1.0
  Si  Si20  1  0.08066300  0.38890300  0.81972500  1.0
  Si  Si21  1  0.10275600  0.56360400  0.22441500  1.0

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