MgSn2

传统材料 TRA

MP-ID: mp-1094241 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

MgSn2

MP-ID

mp-1094241

Elements

Sites

Density

5.7514

g/cm³

Volume

151.13

Å³

Cell a

3.3420

Cell b

3.3420

Cell c

15.6245

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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
11.33	7.8123	25.3	(0,0,0,2)
22.77	3.9061	16.2	(0,0,0,4)
30.90	2.8943	8.1	(1,-1,0,0)
30.90	2.8943	16.2	(1,0,-1,0)
31.43	2.8458	21.2	(1,0,-1,1)
33.00	2.7140	1.1	(1,-1,0,2)
33.00	2.7140	2.2	(1,0,-1,2)
34.44	2.6041	22.9	(0,0,0,6)
35.48	2.5299	100.0	(1,0,-1,3)
38.72	2.3255	6.4	(1,0,-1,4)
42.58	2.1234	1.9	(1,0,-1,5)
46.94	1.9359	4.9	(1,-1,0,6)
46.94	1.9359	9.7	(1,0,-1,6)
51.72	1.7675	11.9	(1,0,-1,7)
54.95	1.6710	13.2	(2,-1,-1,0)
54.95	1.6710	6.6	(1,1,-2,0)
56.30	1.6340	2.1	(2,-1,-1,2)
56.30	1.6340	1.0	(1,1,-2,2)
59.13	1.5625	2.3	(0,0,0,10)
60.24	1.5363	7.4	(2,-1,-1,4)
62.37	1.4888	17.6	(1,0,-1,9)
64.38	1.4471	1.0	(2,-2,0,0)
64.38	1.4471	2.1	(2,0,-2,0)
64.69	1.4410	2.0	(2,0,-2,1)

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Energy Properties

Formation Energy/atom

-0.01719

eV/atom

Energy/atom

-3.23373

eV/atom

Energy above Hull

0.0664

eV/atom

Uncorrected Energy

-17.7981

eV/atom

Volume/atom

25.19

Å³

c/a Ratio

4.6752

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

0.823

Family

Binary Alloy

Matrix Element

Sn · 0.667

Related Tasks

Related computation task IDs (1)

aaaemsud

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094241

Reference Citation

The crystal structure and related material properties of MgSn2 were obtained from the Materials Project database (MP-ID: mp-1094241, 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   3.34199607
_cell_length_b   3.34199607
_cell_length_c   15.62450128
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000928
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSn2
_chemical_formula_sum   'Mg2 Sn4'
_cell_volume   151.12928385
_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  0.33333300  0.66666700  0.75000000  1.0
  Mg  Mg1  1  0.66666700  0.33333300  0.25000000  1.0
  Sn  Sn2  1  0.66666700  0.33333300  0.90959578  1.0
  Sn  Sn3  1  0.66666700  0.33333300  0.59040422  1.0
  Sn  Sn4  1  0.33333300  0.66666700  0.40959578  1.0
  Sn  Sn5  1  0.33333300  0.66666700  0.09040422  1.0

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