HfSb2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018717 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

HfSb2

MP-ID

mp-1018717

Elements

Sites

Density

9.6601

g/cm³

Volume

145.08

Å³

Cell a

4.1233

Cell b

4.1233

Cell c

8.5337

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

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
10.37	8.5337	1.6	(0,0,1)
20.82	4.2668	2.1	(0,0,2)
23.97	3.7126	33.4	(1,0,1)
30.14	2.9651	16.9	(1,0,2)
30.66	2.9156	32.6	(1,1,0)
31.45	2.8446	29.8	(0,0,3)
32.45	2.7590	94.3	(1,1,1)
37.36	2.4073	100.0	(1,1,2)
38.45	2.3414	80.6	(1,0,3)
42.37	2.1334	6.0	(0,0,4)
43.92	2.0616	68.9	(2,0,0)
48.02	1.8948	4.6	(1,0,4)
49.08	1.8563	1.1	(2,0,2)
50.65	1.8024	9.4	(2,1,1)
53.20	1.7217	2.4	(1,1,4)
53.70	1.7067	2.1	(0,0,5)
54.19	1.6927	6.2	(2,1,2)
55.01	1.6693	24.1	(2,0,3)
58.53	1.5770	16.6	(1,0,5)
59.77	1.5473	44.4	(2,1,3)
62.67	1.4825	7.6	(2,0,4)
63.12	1.4729	2.7	(1,1,5)
63.85	1.4578	22.4	(2,2,0)
67.09	1.3951	3.4	(2,1,4)

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Energy Properties

Formation Energy/atom

-0.38511

eV/atom

Energy/atom

-32.57312

eV/atom

Energy above Hull

0.0736

eV/atom

Uncorrected Energy

-32.5731

eV/atom

Volume/atom

24.18

Å³

c/a Ratio

2.0696

Electronic Properties

Metallic

Metal

Band Gap

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

87.513

GPa

G_VRH

34.866

GPa

Young's Modulus E

92.336

GPa

Poisson Ratio ν

0.324

Pugh Ratio K/G

2.510

Vickers Hardness Est.

2.442

GPa

Ductility

Brittle

Anisotropy

1.682

Lame λ

64.269

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sb · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.654

Family

Binary Alloy

Matrix Element

Sb · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.6820

Homogeneous Poisson ν

0.3240

Debye Temperature

219.1

Sound Velocity

2,128.7

m/s

Homogeneity

0.3240

Related Tasks

Related computation task IDs (5)

aaadmmvq aaadspzr aaaelsko aaaesnhq aaafjkjl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018717

Reference Citation

The crystal structure and related material properties of HfSb2 were obtained from the Materials Project database (MP-ID: mp-1018717, 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_HfSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12328303
_cell_length_b   4.12328303
_cell_length_c   8.53366880
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSb2
_chemical_formula_sum   'Hf2 Sb4'
_cell_volume   145.08485389
_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  0.75000000  0.75000000  0.73468401  1.0
  Hf  Hf1  1  0.25000000  0.25000000  0.26531599  1.0
  Sb  Sb2  1  0.75000000  0.75000000  0.38187584  1.0
  Sb  Sb3  1  0.25000000  0.25000000  0.61812416  1.0
  Sb  Sb4  1  0.75000000  0.25000000  -0.00000000  1.0
  Sb  Sb5  1  0.25000000  0.75000000  -0.00000000  1.0

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