Mg6Si5

传统材料 TRA

MP-ID: mp-1073998 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg6Si5

MP-ID

mp-1073998

Elements

Sites

Density

2.3182

g/cm³

Volume

410.10

Å³

Cell a

4.8653

Cell b

6.0027

Cell c

14.2382

α Angle

84.84

β Angle

86.35

γ Angle

82.58

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
6.24	14.1607	10.9	(0,0,1)
12.50	7.0804	20.0	(0,0,2)
15.71	5.6400	5.4	(0,1,1)
16.67	5.3171	2.6	(0,1,-1)
19.14	4.6363	1.3	(1,0,1)
19.78	4.4895	1.4	(1,0,-1)
23.76	3.7446	1.3	(1,1,-1)
30.27	2.9524	2.3	(0,2,1)
30.54	2.9275	3.5	(1,0,4)
30.74	2.9082	1.6	(1,1,-3)
31.32	2.8561	1.1	(0,2,-1)
31.48	2.8421	1.8	(1,-1,-3)
31.59	2.8322	1.5	(0,0,5)
31.73	2.8200	2.7	(0,2,2)
31.81	2.8135	1.9	(1,-1,3)
32.09	2.7891	7.1	(1,1,4)
33.39	2.6833	7.6	(1,2,1)
33.45	2.6785	3.3	(1,2,0)
33.71	2.6586	2.4	(0,2,-2)
34.35	2.6104	3.6	(0,2,3)
34.55	2.5961	4.6	(1,2,2)
34.73	2.5833	3.9	(1,2,-1)
35.72	2.5135	1.2	(1,-1,-4)
35.92	2.4998	4.5	(1,0,5)

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Energy Properties

Formation Energy/atom

0.19693

eV/atom

Energy/atom

-3.15847

eV/atom

Energy above Hull

0.2858

eV/atom

Uncorrected Energy

-3.1907

eV/atom

Volume/atom

18.64

Å³

c/a Ratio

2.9265

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

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

Mg · 0.545

Element Family

N/A

Solute Fraction

0.455

Interstitial Fraction

0.455

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.661

Family

Mg-based Alloy

Matrix Element

Mg · 0.545

Related Tasks

Related computation task IDs (2)

aaacjcvo aaadzqtz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073998

Reference Citation

The crystal structure and related material properties of Mg6Si5 were obtained from the Materials Project database (MP-ID: mp-1073998, 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   4.86525800
_cell_length_b   6.00267559
_cell_length_c   14.23823244
_cell_angle_alpha   84.83770684
_cell_angle_beta   86.34734416
_cell_angle_gamma   82.58384075
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6Si5
_chemical_formula_sum   'Mg12 Si10'
_cell_volume   410.09873089
_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  0.12035100  0.23253100  0.97583300  1.0
  Mg  Mg1  1  0.82356800  0.04911600  0.51261100  1.0
  Mg  Mg2  1  0.22583400  0.66668400  0.61100400  1.0
  Mg  Mg3  1  0.94606300  0.79628700  0.34205100  1.0
  Mg  Mg4  1  0.05706300  0.54822100  0.17134300  1.0
  Mg  Mg5  1  0.64254500  0.09195700  0.85933900  1.0
  Mg  Mg6  1  0.28020300  0.16115000  0.63786800  1.0
  Mg  Mg7  1  0.30141900  0.36268300  0.42471800  1.0
  Mg  Mg8  1  0.59115300  0.37887000  0.07915900  1.0
  Mg  Mg9  1  0.64196600  0.58909100  0.87484000  1.0
  Mg  Mg10  1  0.09517900  0.73883700  0.97488800  1.0
  Mg  Mg11  1  0.54430500  0.88472600  0.08682600  1.0
  Si  Si12  1  0.40542400  0.86621100  0.43329400  1.0
  Si  Si13  1  0.74346200  0.51569000  0.52428700  1.0
  Si  Si14  1  0.17296900  0.85377400  0.78798800  1.0
  Si  Si15  1  0.42877100  0.09049900  0.26158500  1.0
  Si  Si16  1  0.83939600  0.27206300  0.31388600  1.0
  Si  Si17  1  0.73864100  0.42090000  0.69945700  1.0
  Si  Si18  1  0.18674700  0.43214100  0.79226600  1.0
  Si  Si19  1  0.51093100  0.62576400  0.26877800  1.0
  Si  Si20  1  0.99239700  0.07247700  0.16703400  1.0
  Si  Si21  1  0.71504900  0.84665800  0.69735500  1.0

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