MgSn2

传统材料 TRA

MP-ID: mp-1094223 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

MgSn2

MP-ID

mp-1094223

Elements

Sites

Density

5.7913

g/cm³

Volume

150.09

Å³

Cell a

5.6564

Cell b

5.6564

Cell c

5.4168

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
16.36	5.4168	26.6	(0,0,0,1)
18.11	4.8986	7.1	(1,0,-1,0)
18.11	4.8986	3.6	(1,-1,0,0)
24.50	3.6332	22.1	(1,0,-1,1)
31.64	2.8282	15.2	(1,1,-2,0)
31.64	2.8282	30.4	(2,-1,-1,0)
33.07	2.7084	39.9	(0,0,0,2)
35.82	2.5070	50.0	(1,1,-2,1)
35.82	2.5070	100.0	(2,-1,-1,1)
36.69	2.4493	3.7	(2,0,-2,0)
36.69	2.4493	1.8	(2,-2,0,0)
37.96	2.3702	2.4	(1,0,-1,2)
37.96	2.3702	1.2	(1,-1,0,2)
40.42	2.2317	1.1	(2,0,-2,1)
46.42	1.9561	10.8	(1,1,-2,2)
46.42	1.9561	21.5	(2,-1,-1,2)
49.21	1.8515	2.3	(3,-1,-2,0)
49.21	1.8515	1.2	(3,-2,-1,0)
50.22	1.8166	3.1	(2,0,-2,2)
50.22	1.8166	1.5	(2,-2,0,2)
50.55	1.8056	1.6	(0,0,0,3)
52.21	1.7520	3.2	(3,-1,-2,1)
52.21	1.7520	1.6	(3,-2,-1,1)
54.14	1.6942	2.7	(1,0,-1,3)

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Energy Properties

Formation Energy/atom

-0.00722

eV/atom

Energy/atom

-3.22376

eV/atom

Energy above Hull

0.0763

eV/atom

Uncorrected Energy

-17.8098

eV/atom

Volume/atom

25.01

Å³

c/a Ratio

0.9576

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Sn · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.817

Family

Binary Alloy

Matrix Element

Sn · 0.667

Related Tasks

Related computation task IDs (1)

aaaelkyr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094223

Reference Citation

The crystal structure and related material properties of MgSn2 were obtained from the Materials Project database (MP-ID: mp-1094223, 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_MgSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65636681
_cell_length_b   5.65636681
_cell_length_c   5.41677560
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998893
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSn2
_chemical_formula_sum   'Mg2 Sn4'
_cell_volume   150.08823683
_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  0.66666700  0.33333300  0.50000000  1.0
  Mg  Mg1  1  0.33333300  0.66666700  0.50000000  1.0
  Sn  Sn2  1  0.65343058  0.00000000  -0.00000000  1.0
  Sn  Sn3  1  0.34656942  0.34656942  0.00000000  1.0
  Sn  Sn4  1  0.00000000  0.65343058  -0.00000000  1.0
  Sn  Sn5  1  0.00000000  -0.00000000  0.50000000  1.0

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