Mg6Si5

Traditional Materials TRA

MP-ID: mp-1073911 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Mg6Si5

MP-ID

mp-1073911

Elements

Sites

Density

2.3122

g/cm³

Volume

411.16

Å³

Cell a

4.1518

Cell b

7.0682

Cell c

14.0337

α Angle

86.73

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
6.31	14.0109	10.7	(0,0,1)
13.72	6.4522	1.3	(0,1,1)
14.37	6.1627	1.9	(0,1,-1)
18.35	4.8355	3.4	(0,1,-2)
19.00	4.6703	2.2	(0,0,3)
21.40	4.1518	4.7	(1,0,0)
22.22	4.0011	2.3	(0,1,3)
23.43	3.7961	2.6	(0,1,-3)
24.93	3.5717	1.6	(1,0,2)
25.51	3.4914	2.6	(1,1,1)
25.68	3.4687	3.4	(0,2,1)
27.78	3.2113	2.8	(0,1,4)
28.98	3.0814	3.2	(0,2,-2)
29.10	3.0685	1.1	(0,1,-4)
30.88	2.8959	2.6	(0,2,3)
31.04	2.8810	2.0	(1,1,3)
31.94	2.8016	12.1	(1,1,-3)
32.67	2.7410	3.0	(0,2,-3)
33.33	2.6886	24.3	(1,2,0)
33.47	2.6772	6.4	(1,0,4)
33.67	2.6620	9.9	(1,2,1)
33.73	2.6569	3.0	(0,1,5)
34.23	2.6194	3.9	(1,2,-1)
35.05	2.5600	2.0	(0,2,4)

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Energy Properties

Formation Energy/atom

0.09193

eV/atom

Energy/atom

-3.26347

eV/atom

Energy above Hull

0.1808

eV/atom

Uncorrected Energy

-3.2957

eV/atom

Volume/atom

18.69

Å³

c/a Ratio

3.3801

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

Mg · 0.545

Element Family

N/A

Solute Fraction

0.455

Interstitial Fraction

0.455

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.731

Family

Mg-based Alloy

Matrix Element

Mg · 0.545

Related Tasks

Related computation task IDs (2)

aaacjcsr aaadzpfb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073911

Reference Citation

The crystal structure and related material properties of Mg6Si5 were obtained from the Materials Project database (MP-ID: mp-1073911, 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   4.15183200
_cell_length_b   7.06823800
_cell_length_c   14.03373441
_cell_angle_alpha   86.72749850
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6Si5
_chemical_formula_sum   'Mg12 Si10'
_cell_volume   411.16431955
_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  0.50000000  0.61370200  0.95331400  1.0
  Mg  Mg1  1  0.50000000  0.24308900  0.51956000  1.0
  Mg  Mg2  1  0.00000000  0.77120200  0.28428900  1.0
  Mg  Mg3  1  0.50000000  0.01313600  0.77278700  1.0
  Mg  Mg4  1  0.50000000  0.51612500  0.70798700  1.0
  Mg  Mg5  1  0.50000000  0.47518500  0.20794500  1.0
  Mg  Mg6  1  0.00000000  0.97856500  0.45713600  1.0
  Mg  Mg7  1  0.00000000  0.55650800  0.54066500  1.0
  Mg  Mg8  1  0.00000000  0.33409500  0.83939900  1.0
  Mg  Mg9  1  0.50000000  0.96014800  0.12644700  1.0
  Mg  Mg10  1  0.00000000  0.32678900  0.05908600  1.0
  Mg  Mg11  1  0.00000000  0.95132200  0.95423000  1.0
  Si  Si12  1  0.50000000  0.81088200  0.56999500  1.0
  Si  Si13  1  0.50000000  0.61216800  0.40144200  1.0
  Si  Si14  1  0.00000000  0.69037400  0.09925300  1.0
  Si  Si15  1  0.00000000  0.71134900  0.81509900  1.0
  Si  Si16  1  0.00000000  0.23015600  0.65716800  1.0
  Si  Si17  1  0.00000000  0.37772100  0.36939100  1.0
  Si  Si18  1  0.00000000  0.17385800  0.23481600  1.0
  Si  Si19  1  0.00000000  0.87906900  0.66073300  1.0
  Si  Si20  1  0.50000000  0.20706300  0.95124700  1.0
  Si  Si21  1  0.50000000  0.06380700  0.32153000  1.0

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