HfP3

Traditional Materials TRA

MP-ID: mp-1184666 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

HfP3

MP-ID

mp-1184666

Elements

Sites

Density

6.7962

g/cm³

Volume

132.63

Å³

Cell a

5.5747

Cell b

5.5747

Cell c

4.9280

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

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
18.38	4.8278	62.5	(1,0,-1,0)
25.83	3.4487	92.4	(1,0,-1,1)
32.11	2.7874	46.7	(2,-1,-1,0)
36.47	2.4640	34.8	(0,0,0,2)
37.25	2.4139	23.3	(2,0,-2,0)
41.13	2.1947	16.3	(1,0,-1,2)
41.66	2.1678	100.0	(2,0,-2,1)
49.37	1.8461	29.1	(2,-1,-1,2)
49.98	1.8248	2.7	(3,-1,-2,0)
53.11	1.7243	16.5	(2,0,-2,2)
53.55	1.7112	41.8	(3,-1,-2,1)
57.25	1.6093	8.1	(3,0,-3,0)
59.44	1.5551	10.0	(1,0,-1,3)
60.52	1.5298	1.6	(3,0,-3,1)
63.43	1.4664	2.7	(3,-1,-2,2)
67.17	1.3937	14.3	(4,-2,-2,0)
69.18	1.3581	22.1	(2,0,-2,3)
69.80	1.3474	3.0	(3,-3,0,2)
69.80	1.3474	6.0	(3,0,-3,2)
70.30	1.3390	4.0	(4,-1,-3,0)
73.26	1.2922	15.0	(4,-1,-3,1)
77.47	1.2320	3.8	(0,0,0,4)
78.32	1.2209	13.9	(3,-1,-2,3)
78.92	1.2131	12.3	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

-0.23946

eV/atom

Energy/atom

-18.27887

eV/atom

Energy above Hull

0.5118

eV/atom

Uncorrected Energy

-6.7309

eV/atom

Volume/atom

16.58

Å³

c/a Ratio

0.8840

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

P · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.750

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

P · 0.750

Related Tasks

Related computation task IDs (5)

aaadbhxe aaadodxj aaadvsjr aaaeqdkx aaafbclo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184666

Reference Citation

The crystal structure and related material properties of HfP3 were obtained from the Materials Project database (MP-ID: mp-1184666, 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_HfP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57469210
_cell_length_b   5.57469210
_cell_length_c   4.92798800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000113
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfP3
_chemical_formula_sum   'Hf2 P6'
_cell_volume   132.63008217
_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  0.33333300  0.66666700  0.75000000  1.0
  Hf  Hf1  1  0.66666700  0.33333300  0.25000000  1.0
  P  P2  1  0.19087500  0.38175000  0.25000000  1.0
  P  P3  1  0.61825000  0.80912500  0.25000000  1.0
  P  P4  1  0.19087500  0.80912500  0.25000000  1.0
  P  P5  1  0.80912500  0.61825000  0.75000000  1.0
  P  P6  1  0.38175000  0.19087500  0.75000000  1.0
  P  P7  1  0.80912500  0.19087500  0.75000000  1.0

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