ZrNiSn

Elasticity Data ELA

MP-ID: mp-924129 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

ZrNiSn

MP-ID

mp-924129

Elements

Sites

Density

7.8023

g/cm³

Volume

57.17

Å³

Cell a

4.3241

Cell b

4.3241

Cell c

4.3241

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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
25.22	3.5306	6.2	(0,1,0)
25.22	3.5306	18.5	(1,1,1)
29.21	3.0576	37.4	(1,0,1)
29.21	3.0576	18.7	(1,1,0)
41.78	2.1621	100.0	(1,-1,0)
41.78	2.1621	50.0	(2,1,1)
49.43	1.8438	2.0	(0,2,1)
49.43	1.8438	6.9	(2,0,1)
49.43	1.8438	3.0	(2,2,1)
51.79	1.7653	3.9	(0,2,0)
51.79	1.7653	7.9	(2,2,2)
51.79	1.7653	3.9	(2,0,0)
60.56	1.5288	16.4	(2,0,2)
60.56	1.5288	8.2	(2,2,0)
66.67	1.4029	1.6	(1,3,1)
66.67	1.4029	1.2	(2,-1,0)
66.67	1.4029	1.6	(3,2,2)
68.64	1.3674	7.0	(1,3,2)
68.64	1.3674	7.0	(2,3,1)
68.64	1.3674	3.5	(3,1,2)
68.64	1.3674	3.5	(3,2,1)
76.28	1.2483	8.4	(0,3,1)
76.28	1.2483	4.2	(1,3,0)
76.28	1.2483	8.4	(2,3,3)

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Energy Properties

Formation Energy/atom

-0.68420

eV/atom

Energy/atom

-6.79667

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.5815

eV/atom

Volume/atom

19.06

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.495

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

K_VRH

115.909

GPa

G_VRH

73.110

GPa

Young's Modulus E

181.227

GPa

Poisson Ratio ν

0.239

Pugh Ratio K/G

1.585

Vickers Hardness Est.

11.365

GPa

Ductility

Ductile

Anisotropy

0.039

Lame λ

67.169

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0390

Homogeneous Poisson ν

0.2390

Debye Temperature

378.2

Sound Velocity

3,394.2

m/s

Homogeneity

0.2390

Related Tasks

Related computation task IDs (7)

aaacmzje aaadmfzj aaadwjaj aaaegvwh aaaeovey aaafcilx aaagbnim

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-924129

Reference Citation

The crystal structure and related material properties of ZrNiSn were obtained from the Materials Project database (MP-ID: mp-924129, 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_ZrNiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32412004
_cell_length_b   4.32412122
_cell_length_c   4.32412070
_cell_angle_alpha   60.00000395
_cell_angle_beta   59.99999493
_cell_angle_gamma   60.00001015
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNiSn
_chemical_formula_sum   'Zr1 Ni1 Sn1'
_cell_volume   57.17134917
_cell_formula_units_Z   1
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  0.00000000  -0.00000000  -0.00000000  1.0
  Ni  Ni1  1  0.25000000  0.25000000  0.25000000  1.0
  Sn  Sn2  1  0.50000000  0.50000000  0.50000000  1.0

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