Zr4Sn3

传统材料 TRA

MP-ID: mp-1094226 · Space group: P6_3/m (#176)

Materials Project API

Basic Information

Formula

Zr4Sn3

MP-ID

mp-1094226

Elements

Sites

Density

7.1955

g/cm³

Volume

332.79

Å³

Cell a

8.2926

Cell b

8.2926

Cell c

5.5881

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/m

Point Group

6/m

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
21.43	4.1463	2.1	(2,-1,-1,0)
24.80	3.5908	2.2	(2,0,-2,0)
26.77	3.3298	1.1	(2,-1,-1,1)
32.03	2.7940	34.5	(0,0,0,2)
33.00	2.7144	23.3	(3,-1,-2,0)
36.81	2.4416	100.0	(3,-1,-2,1)
37.57	2.3939	1.2	(3,0,-3,0)
40.93	2.2051	1.2	(2,0,-2,2)
45.54	1.9918	1.4	(4,-1,-3,0)
46.65	1.9469	17.6	(3,-1,-2,2)
50.18	1.8179	1.0	(3,0,-3,2)
53.62	1.7093	1.1	(4,0,-4,1)
56.76	1.6219	1.6	(4,-1,-3,2)
58.40	1.5803	2.9	(5,-2,-3,1)
58.93	1.5672	14.7	(5,-1,-4,0)
60.26	1.5359	23.8	(3,-1,-2,3)
61.45	1.5089	1.0	(5,-1,-4,1)
66.99	1.3970	4.1	(0,0,0,4)
68.67	1.3668	18.6	(5,-1,-4,2)
69.23	1.3572	2.0	(6,-2,-4,0)
71.54	1.3189	13.1	(6,-2,-4,1)
76.72	1.2422	4.1	(3,-1,-2,4)
77.32	1.2341	1.4	(5,-2,-3,3)
78.32	1.2208	2.9	(6,-2,-4,2)

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Energy Properties

Formation Energy/atom

-0.27521

eV/atom

Energy/atom

-23.88060

eV/atom

Energy above Hull

0.3780

eV/atom

Uncorrected Energy

-6.8112

eV/atom

Volume/atom

23.77

Å³

c/a Ratio

0.6739

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.5398

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.571

Element Family

N/A

Solute Fraction

0.429

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.663

Family

Zr-based Alloy

Matrix Element

Zr · 0.571

Related Tasks

Related computation task IDs (2)

aaacypnx aaadroyb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094226

Reference Citation

The crystal structure and related material properties of Zr4Sn3 were obtained from the Materials Project database (MP-ID: mp-1094226, 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_Zr4Sn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.29256393
_cell_length_b   8.29256393
_cell_length_c   5.58807700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999940
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4Sn3
_chemical_formula_sum   'Zr8 Sn6'
_cell_volume   332.79030996
_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
  Zr  Zr0  1  0.90384600  0.36128100  0.75000000  1.0
  Zr  Zr1  1  0.54256500  0.90384600  0.25000000  1.0
  Zr  Zr2  1  0.33333300  0.66666700  0.75000000  1.0
  Zr  Zr3  1  0.36128100  0.45743500  0.25000000  1.0
  Zr  Zr4  1  0.63871900  0.54256500  0.75000000  1.0
  Zr  Zr5  1  0.66666700  0.33333300  0.25000000  1.0
  Zr  Zr6  1  0.45743500  0.09615400  0.75000000  1.0
  Zr  Zr7  1  0.09615400  0.63871900  0.25000000  1.0
  Sn  Sn8  1  0.94904300  0.20996500  0.25000000  1.0
  Sn  Sn9  1  0.73907800  0.94904300  0.75000000  1.0
  Sn  Sn10  1  0.20996500  0.26092200  0.75000000  1.0
  Sn  Sn11  1  0.79003500  0.73907800  0.25000000  1.0
  Sn  Sn12  1  0.26092200  0.05095700  0.25000000  1.0
  Sn  Sn13  1  0.05095700  0.79003500  0.75000000  1.0

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