ZrSn

传统材料 TRA

MP-ID: mp-1094268 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

ZrSn

MP-ID

mp-1094268

Elements

Sites

Density

7.4733

g/cm³

Volume

186.59

Å³

Cell a

6.4088

Cell b

6.4088

Cell c

5.2457

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

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 14)

2θ	d (Å)	I	hkl
32.26	2.7751	23.7	(2,0,-2,0)
34.19	2.6228	26.8	(0,0,0,2)
36.63	2.4530	100.0	(2,0,-2,1)
47.71	1.9062	16.0	(2,0,-2,2)
57.52	1.6022	18.0	(4,-2,-2,0)
62.81	1.4794	20.9	(2,0,-2,3)
67.50	1.3875	1.9	(4,0,-4,0)
68.64	1.3673	21.4	(4,-2,-2,2)
70.16	1.3414	10.1	(4,0,-4,1)
70.16	1.3414	5.0	(4,-4,0,1)
72.01	1.3114	3.1	(0,0,0,4)
77.89	1.2265	2.6	(4,0,-4,2)
77.89	1.2265	1.3	(4,-4,0,2)
81.11	1.1857	3.5	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

-0.24173

eV/atom

Energy/atom

-23.98972

eV/atom

Energy above Hull

0.3604

eV/atom

Uncorrected Energy

-6.4694

eV/atom

Volume/atom

23.32

Å³

c/a Ratio

0.8185

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.5482

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.634

Family

Zr-based Alloy

Matrix Element

Zr · 0.500

Related Tasks

Related computation task IDs (2)

aaadbjfv aaadvwqy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094268

Reference Citation

The crystal structure and related material properties of ZrSn were obtained from the Materials Project database (MP-ID: mp-1094268, 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_ZrSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.40875333
_cell_length_b   6.40875333
_cell_length_c   5.24568500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999311
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSn
_chemical_formula_sum   'Zr4 Sn4'
_cell_volume   186.58639865
_cell_formula_units_Z   4
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  0.99906600  0.49953300  0.00000000  1.0
  Zr  Zr1  1  0.50046700  0.49953300  0.00000000  1.0
  Zr  Zr2  1  0.50046700  0.00093400  0.00000000  1.0
  Zr  Zr3  1  0.33333300  0.66666700  0.50000000  1.0
  Sn  Sn4  1  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn5  1  0.33770700  0.16885400  0.50000000  1.0
  Sn  Sn6  1  0.83114600  0.16885400  0.50000000  1.0
  Sn  Sn7  1  0.83114600  0.66229300  0.50000000  1.0

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