HfAs

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9954 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

HfAs

MP-ID

mp-9954

Elements

Sites

Density

10.6877

g/cm³

Volume

157.49

Å³

Cell a

3.7867

Cell b

3.7867

Cell c

12.6823

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
13.97	6.3411	1.9	(0,0,0,2)
27.19	3.2794	17.8	(1,0,-1,0)
28.11	3.1750	32.7	(1,0,-1,1)
28.14	3.1706	10.3	(0,0,0,4)
30.69	2.9129	13.8	(1,0,-1,2)
34.62	2.5911	100.0	(1,0,-1,3)
39.54	2.2794	31.7	(1,0,-1,4)
42.78	2.1137	1.1	(0,0,0,6)
45.19	2.0064	8.0	(1,-1,0,5)
45.19	2.0064	15.9	(1,0,-1,5)
48.05	1.8934	34.9	(2,-1,-1,0)
48.05	1.8934	17.4	(1,1,-2,0)
51.43	1.7766	9.4	(1,0,-1,6)
56.09	1.6397	1.6	(2,0,-2,0)
56.60	1.6262	3.2	(2,-2,0,1)
56.60	1.6262	1.6	(2,0,-2,1)
56.62	1.6256	9.4	(2,-1,-1,4)
58.11	1.5875	1.4	(2,0,-2,2)
58.17	1.5858	10.4	(1,0,-1,7)
58.20	1.5853	8.8	(0,0,0,8)
60.57	1.5287	6.7	(2,-2,0,3)
60.57	1.5287	13.3	(2,0,-2,3)
63.92	1.4565	2.6	(2,-2,0,4)
63.92	1.4565	5.2	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

-0.99204

eV/atom

Energy/atom

-8.30570

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.0875

eV/atom

Volume/atom

19.69

Å³

c/a Ratio

3.3492

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

127.118

GPa

G_VRH

65.141

GPa

Young's Modulus E

166.912

GPa

Poisson Ratio ν

0.281

Pugh Ratio K/G

1.951

Vickers Hardness Est.

7.530

GPa

Ductility

Brittle

Anisotropy

1.321

Lame λ

83.691

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

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.544

Family

Binary Alloy

Matrix Element

Hf · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.3210

Homogeneous Poisson ν

0.2810

Debye Temperature

340.8

Sound Velocity

2,751.1

m/s

Homogeneity

0.2810

Related Tasks

Related computation task IDs (5)

aaadmqea aaadsvrw aaaeldnf aaaeuosj aaafwxgg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9954

Reference Citation

The crystal structure and related material properties of HfAs were obtained from the Materials Project database (MP-ID: mp-9954, 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_HfAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.78670151
_cell_length_b   3.78670160
_cell_length_c   12.68227822
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000801
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAs
_chemical_formula_sum   'Hf4 As4'
_cell_volume   157.48892891
_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  0.38307015  1.0
  Hf  Hf1  1  0.66666700  0.33333300  0.88307015  1.0
  Hf  Hf2  1  0.66666700  0.33333300  0.61692985  1.0
  Hf  Hf3  1  0.33333300  0.66666700  0.11692985  1.0
  As  As4  1  0.66666700  0.33333300  0.25000000  1.0
  As  As5  1  0.33333300  0.66666700  0.75000000  1.0
  As  As6  1  0.00000000  -0.00000000  0.50000000  1.0
  As  As7  1  0.00000000  -0.00000000  -0.00000000  1.0

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