GaSn3

Traditional Materials TRA

MP-ID: mp-1184285 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

GaSn3

MP-ID

mp-1184285

Elements

Sites

Density

7.0217

g/cm³

Volume

201.42

Å³

Cell a

6.4735

Cell b

6.4735

Cell c

5.5500

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 20)

2θ	d (Å)	I	hkl
22.54	3.9441	4.2	(1,0,-1,1)
27.56	3.2367	1.0	(2,-1,-1,0)
31.93	2.8031	22.7	(2,0,-2,0)
32.26	2.7750	29.5	(0,0,0,2)
35.89	2.5021	100.0	(2,0,-2,1)
42.93	2.1067	1.0	(2,-1,-1,2)
45.84	1.9796	1.0	(3,-1,-2,1)
46.02	1.9721	5.6	(2,-2,0,2)
46.02	1.9721	11.2	(2,0,-2,2)
56.90	1.6184	18.0	(4,-2,-2,0)
59.91	1.5440	23.2	(2,0,-2,3)
66.74	1.4016	2.8	(4,0,-4,0)
66.93	1.3980	15.0	(4,-2,-2,2)
66.93	1.3980	7.5	(2,2,-4,2)
67.51	1.3875	3.7	(0,0,0,4)
69.13	1.3589	5.1	(4,-4,0,1)
69.13	1.3589	10.2	(4,0,-4,1)
76.08	1.2510	4.0	(4,0,-4,2)
76.63	1.2435	3.9	(2,0,-2,4)
87.27	1.1172	8.8	(4,0,-4,3)

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Energy Properties

Formation Energy/atom

0.23120

eV/atom

Energy/atom

-21.18914

eV/atom

Energy above Hull

0.2312

eV/atom

Uncorrected Energy

-21.1891

eV/atom

Volume/atom

25.18

Å³

c/a Ratio

0.8573

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.732

Family

Binary Alloy

Matrix Element

Sn · 0.750

Related Tasks

Related computation task IDs (4)

aaadojiq aaadvrgx aaaemjuz aaaeqiyp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184285

Reference Citation

The crystal structure and related material properties of GaSn3 were obtained from the Materials Project database (MP-ID: mp-1184285, 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_GaSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47346027
_cell_length_b   6.47346027
_cell_length_c   5.54996724
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000210
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaSn3
_chemical_formula_sum   'Ga2 Sn6'
_cell_volume   201.41602249
_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
  Ga  Ga0  1  0.33333300  0.66666700  0.75000000  1.0
  Ga  Ga1  1  0.66666700  0.33333300  0.25000000  1.0
  Sn  Sn2  1  0.16832217  0.33664434  0.25000000  1.0
  Sn  Sn3  1  0.66335566  0.83167783  0.25000000  1.0
  Sn  Sn4  1  0.16832217  0.83167783  0.25000000  1.0
  Sn  Sn5  1  0.83167783  0.66335566  0.75000000  1.0
  Sn  Sn6  1  0.33664434  0.16832217  0.75000000  1.0
  Sn  Sn7  1  0.83167783  0.16832217  0.75000000  1.0

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