HfP

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9953 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

HfP

MP-ID

mp-9953

Elements

Sites

Density

9.7263

g/cm³

Volume

143.04

Å³

Cell a

3.6583

Cell b

3.6583

Cell c

12.3417

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
14.35	6.1708	3.0	(0,0,0,2)
28.17	3.1682	10.6	(1,-1,0,0)
28.17	3.1682	21.1	(1,0,-1,0)
28.94	3.0854	30.2	(0,0,0,4)
29.10	3.0687	23.5	(1,-1,0,1)
29.10	3.0687	47.0	(1,0,-1,1)
35.77	2.5101	100.0	(1,0,-1,3)
40.82	2.2104	10.7	(1,-1,0,4)
40.82	2.2104	21.5	(1,0,-1,4)
44.02	2.0569	1.6	(0,0,0,6)
46.65	1.9471	6.4	(1,-1,0,5)
46.65	1.9471	12.9	(1,0,-1,5)
49.85	1.8292	14.7	(2,-1,-1,0)
49.85	1.8292	14.7	(1,-2,1,0)
49.85	1.8292	14.7	(1,1,-2,0)
53.08	1.7252	4.4	(1,0,-1,6)
58.24	1.5841	1.4	(2,-2,0,0)
58.24	1.5841	1.4	(2,0,-2,0)
58.24	1.5841	1.4	(0,2,-2,0)
58.68	1.5734	17.6	(2,-1,-1,4)
58.68	1.5734	8.8	(1,1,-2,4)
58.77	1.5712	3.4	(2,-2,0,1)
58.77	1.5712	3.4	(2,0,-2,1)
58.77	1.5712	3.4	(0,2,-2,1)

Get direct link

Energy Properties

Formation Energy/atom

-1.43119

eV/atom

Energy/atom

-28.50794

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.5079

eV/atom

Volume/atom

17.88

Å³

c/a Ratio

3.3736

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

147.126

GPa

G_VRH

83.603

GPa

Young's Modulus E

210.868

GPa

Poisson Ratio ν

0.261

Pugh Ratio K/G

1.760

Vickers Hardness Est.

10.751

GPa

Ductility

Brittle

Anisotropy

0.835

Lame λ

91.391

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.500

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Binary Alloy

Matrix Element

Hf · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.8350

Homogeneous Poisson ν

0.2610

Debye Temperature

371.0

Sound Velocity

3,259.2

m/s

Homogeneity

0.2610

Related Tasks

Related computation task IDs (5)

aaadmlsu aaadsxst aaaempld aaaeushh aaafscpl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9953

Reference Citation

The crystal structure and related material properties of HfP were obtained from the Materials Project database (MP-ID: mp-9953, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_HfP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65832927
_cell_length_b   3.65832906
_cell_length_c   12.34166131
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00002045
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfP
_chemical_formula_sum   'Hf4 P4'
_cell_volume   143.04402583
_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  0.33333300  0.66666700  0.38374004  1.0
  Hf  Hf1  1  0.66666700  0.33333300  0.88374004  1.0
  Hf  Hf2  1  0.66666700  0.33333300  0.61625996  1.0
  Hf  Hf3  1  0.33333300  0.66666700  0.11625996  1.0
  P  P4  1  0.66666700  0.33333300  0.25000000  1.0
  P  P5  1  0.33333300  0.66666700  0.75000000  1.0
  P  P6  1  0.00000000  -0.00000000  0.50000000  1.0
  P  P7  1  0.00000000  -0.00000000  0.00000000  1.0

Get direct link