HfSnO3

Elasticity Data ELA

MP-ID: mp-776083 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

HfSnO3

MP-ID

mp-776083

Elements

Sites

Density

6.5926

g/cm³

Volume

173.90

Å³

Cell a

7.4565

Cell b

7.4565

Cell c

7.4565

α Angle

42.87

β Angle

42.87

γ Angle

42.87

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

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
13.10	6.7600	88.0	(1,1,1)
20.76	4.2791	18.7	(1,1,0)
25.79	3.4546	99.4	(2,1,1)
26.37	3.3800	5.2	(2,2,2)
29.03	3.0762	78.6	(2,2,1)
32.87	2.7251	100.0	(1,0,-1)
35.52	2.5274	27.8	(2,1,0)
36.39	2.4691	5.7	(3,2,2)
39.19	2.2985	3.0	(2,0,0)
40.01	2.2533	16.4	(3,3,3)
42.24	2.1395	26.8	(2,2,0)
42.62	2.1215	13.3	(3,2,1)
42.62	2.1215	6.7	(3,1,2)
44.41	2.0398	25.6	(3,1,1)
49.84	1.8297	1.8	(3,1,3)
52.05	1.7570	3.0	(2,1,-1)
52.71	1.7366	73.1	(4,3,2)
54.28	1.6900	1.3	(4,4,4)
54.53	1.6828	26.0	(3,1,0)
56.34	1.6330	17.0	(3,2,0)
56.34	1.6330	8.5	(3,0,2)
58.68	1.5733	29.8	(2,-1,-1)
60.41	1.5324	3.0	(2,2,-1)
60.41	1.5324	6.1	(3,0,0)

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Energy Properties

Formation Energy/atom

-2.99508

eV/atom

Energy/atom

-8.75721

eV/atom

Energy above Hull

0.0687

eV/atom

Uncorrected Energy

-8.3450

eV/atom

Volume/atom

17.39

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

2.552

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

22.014

GPa

G_VRH

14.412

GPa

Young's Modulus E

35.491

GPa

Poisson Ratio ν

0.231

Pugh Ratio K/G

1.527

Vickers Hardness Est.

2.803

GPa

Ductility

Ductile

Anisotropy

45.292

Lame λ

12.406

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

45.2920

Homogeneous Poisson ν

0.2310

Debye Temperature

197.8

Sound Velocity

1,637.9

m/s

Homogeneity

0.2310

Related Tasks

Related computation task IDs (5)

aaabtdui aaadbwyk aaadveoj aaaepidv aaafbhjc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776083

Reference Citation

The crystal structure and related material properties of HfSnO3 were obtained from the Materials Project database (MP-ID: mp-776083, 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_HfSnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45647790
_cell_length_b   7.45647790
_cell_length_c   7.45647792
_cell_angle_alpha   42.87209825
_cell_angle_beta   42.87209825
_cell_angle_gamma   42.87209609
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSnO3
_chemical_formula_sum   'Hf2 Sn2 O6'
_cell_volume   173.89666541
_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
  Hf  Hf0  1  0.33304800  0.33304800  0.33304800  1.0
  Hf  Hf1  1  0.66695200  0.66695200  0.66695200  1.0
  Sn  Sn2  1  0.10898100  0.10898100  0.10898100  1.0
  Sn  Sn3  1  0.89101900  0.89101900  0.89101900  1.0
  O  O4  1  0.05552900  0.40326200  0.70570700  1.0
  O  O5  1  0.40326200  0.70570700  0.05552900  1.0
  O  O6  1  0.29429300  0.94447100  0.59673800  1.0
  O  O7  1  0.70570700  0.05552900  0.40326200  1.0
  O  O8  1  0.59673800  0.29429300  0.94447100  1.0
  O  O9  1  0.94447100  0.59673800  0.29429300  1.0

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