Y3Sn

传统材料 TRA

MP-ID: mp-982243 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Y3Sn

MP-ID

mp-982243

Elements

Sites

Density

5.5743

g/cm³

Volume

229.63

Å³

Cell a

6.8807

Cell b

6.8807

Cell c

5.6007

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
14.87	5.9588	1.6	(1,0,-1,0)
29.99	2.9794	23.5	(2,0,-2,0)
31.96	2.8003	26.6	(0,0,0,2)
34.09	2.6304	100.0	(2,0,-2,1)
43.30	2.0896	1.3	(3,-1,-2,1)
44.40	2.0405	15.8	(2,0,-2,2)
53.25	1.7202	18.3	(4,-2,-2,0)
58.33	1.5820	7.0	(2,-2,0,3)
58.33	1.5820	14.0	(2,0,-2,3)
62.33	1.4897	1.9	(4,0,-4,0)
63.47	1.4657	21.4	(4,-2,-2,2)
64.75	1.4397	15.0	(4,0,-4,1)
66.81	1.4002	3.1	(0,0,0,4)
71.77	1.3152	1.2	(4,-4,0,2)
71.77	1.3152	2.5	(4,0,-4,2)
74.94	1.2672	3.3	(2,0,-2,4)
82.91	1.1644	7.6	(4,0,-4,3)
86.41	1.1261	2.3	(6,-2,-4,0)
88.58	1.1040	8.7	(6,-2,-4,1)
88.58	1.1040	4.3	(4,2,-6,1)

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Energy Properties

Formation Energy/atom

-0.37443

eV/atom

Energy/atom

-6.25864

eV/atom

Energy above Hull

0.1212

eV/atom

Uncorrected Energy

-6.2586

eV/atom

Volume/atom

28.70

Å³

c/a Ratio

0.8140

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.1096

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009190

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.641

Family

Binary Alloy

Matrix Element

Y · 0.750

Related Tasks

Related computation task IDs (5)

aaadojxs aaaduopl aaaebzet aaaeqigi aaafbfta

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982243

Reference Citation

The crystal structure and related material properties of Y3Sn were obtained from the Materials Project database (MP-ID: mp-982243, 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_Y3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88067222
_cell_length_b   6.88067222
_cell_length_c   5.60068900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000211
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Sn
_chemical_formula_sum   'Y6 Sn2'
_cell_volume   229.63274578
_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
  Y  Y0  1  0.17114800  0.34229500  0.25000000  1.0
  Y  Y1  1  0.65770500  0.82885200  0.25000000  1.0
  Y  Y2  1  0.17114800  0.82885200  0.25000000  1.0
  Y  Y3  1  0.82885200  0.65770500  0.75000000  1.0
  Y  Y4  1  0.34229500  0.17114800  0.75000000  1.0
  Y  Y5  1  0.82885200  0.17114800  0.75000000  1.0
  Sn  Sn6  1  0.33333300  0.66666700  0.75000000  1.0
  Sn  Sn7  1  0.66666700  0.33333300  0.25000000  1.0

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