HfPt3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-11456 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

HfPt3

MP-ID

mp-11456

Elements

Sites

Density

19.7418

g/cm³

Volume

256.96

Å³

Cell a

5.6630

Cell b

5.6630

Cell c

9.2524

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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
36.65	2.4521	7.9	(2,0,-2,0)
37.96	2.3703	14.4	(0,2,-2,1)
37.96	2.3703	28.7	(2,0,-2,1)
38.94	2.3131	35.8	(0,0,0,4)
41.69	2.1666	100.0	(2,0,-2,2)
47.36	1.9194	7.7	(0,2,-2,3)
47.36	1.9194	15.5	(2,0,-2,3)
54.54	1.6826	3.4	(2,-2,0,4)
54.54	1.6826	1.7	(2,0,-2,4)
62.92	1.4771	10.0	(2,0,-2,5)
65.99	1.4157	7.7	(2,-4,2,0)
65.99	1.4157	15.5	(4,-2,-2,0)
72.39	1.3054	20.0	(2,0,-2,6)
78.73	1.2154	1.8	(0,4,-4,1)
78.73	1.2154	1.8	(4,-4,0,1)
78.73	1.2154	1.8	(4,0,-4,1)
79.35	1.2075	9.3	(2,-4,2,4)
79.35	1.2075	18.6	(4,-2,-2,4)
81.16	1.1852	9.9	(4,-4,0,2)
81.16	1.1852	4.9	(4,0,-4,2)
82.99	1.1635	3.1	(2,-2,0,7)
82.99	1.1635	1.6	(2,0,-2,7)
83.61	1.1566	4.1	(0,0,0,8)
85.16	1.1393	2.9	(4,-4,0,3)

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Energy Properties

Formation Energy/atom

-1.18415

eV/atom

Energy/atom

-51.08780

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-51.0878

eV/atom

Volume/atom

16.06

Å³

c/a Ratio

1.6338

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

230.018

GPa

G_VRH

105.973

GPa

Young's Modulus E

275.595

GPa

Poisson Ratio ν

0.300

Pugh Ratio K/G

2.171

Vickers Hardness Est.

9.359

GPa

Ductility

Brittle

Anisotropy

0.072

Lame λ

159.369

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.721

Family

Binary Alloy

Matrix Element

Pt · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0720

Homogeneous Poisson ν

0.3000

Debye Temperature

305.3

Sound Velocity

2,588.0

m/s

Homogeneity

0.3000

Related Tasks

Related computation task IDs (5)

aaadnigo aaadtbbu aaaemnzn aaaetynr aaafsovb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11456

Reference Citation

The crystal structure and related material properties of HfPt3 were obtained from the Materials Project database (MP-ID: mp-11456, 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_HfPt3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66295748
_cell_length_b   5.66295832
_cell_length_c   9.25236580
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000107
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPt3
_chemical_formula_sum   'Hf4 Pt12'
_cell_volume   256.96270025
_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
  Hf  Hf0  1  -0.00000000  -0.00000000  0.00000000  1.0
  Hf  Hf1  1  -0.00000000  -0.00000000  0.50000000  1.0
  Hf  Hf2  1  0.33333300  0.66666700  0.25000000  1.0
  Hf  Hf3  1  0.66666700  0.33333300  0.75000000  1.0
  Pt  Pt4  1  0.50000000  0.00000000  0.00000000  1.0
  Pt  Pt5  1  0.50000000  0.50000000  0.50000000  1.0
  Pt  Pt6  1  0.00000000  0.50000000  0.50000000  1.0
  Pt  Pt7  1  -0.00000000  0.50000000  0.00000000  1.0
  Pt  Pt8  1  0.50000000  0.50000000  0.00000000  1.0
  Pt  Pt9  1  0.50000000  0.00000000  0.50000000  1.0
  Pt  Pt10  1  0.83061725  0.66123751  0.25000000  1.0
  Pt  Pt11  1  0.16938275  0.83061725  0.75000000  1.0
  Pt  Pt12  1  0.66123751  0.83061725  0.75000000  1.0
  Pt  Pt13  1  0.33876249  0.16938275  0.25000000  1.0
  Pt  Pt14  1  0.83061725  0.16938275  0.25000000  1.0
  Pt  Pt15  1  0.16938275  0.33876249  0.75000000  1.0

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