HfN

传统材料 TRA

MP-ID: mp-1096994 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

HfN

MP-ID

mp-1096994

Elements

Sites

Density

13.8758

g/cm³

Volume

46.07

Å³

Cell a

3.1339

Cell b

3.1339

Cell c

5.4168

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 21)

2θ	d (Å)	I	hkl
33.00	2.7140	8.0	(1,-1,0,0)
33.00	2.7140	16.1	(1,0,-1,0)
33.07	2.7084	38.3	(0,0,0,2)
37.05	2.4265	50.0	(1,-1,0,1)
37.05	2.4265	100.0	(1,0,-1,1)
47.42	1.9171	10.7	(1,-1,0,2)
47.42	1.9171	21.5	(1,0,-1,2)
58.94	1.5670	19.7	(2,-1,-1,0)
58.94	1.5670	9.8	(1,1,-2,0)
61.70	1.5033	11.5	(1,-1,0,3)
61.70	1.5033	22.9	(1,0,-1,3)
69.24	1.3570	1.1	(2,-2,0,0)
69.24	1.3570	2.2	(2,0,-2,0)
69.28	1.3563	19.4	(2,-1,-1,2)
69.28	1.3563	9.7	(1,1,-2,2)
69.40	1.3542	6.0	(0,0,0,4)
71.70	1.3163	7.4	(2,-2,0,1)
71.70	1.3163	14.7	(2,0,-2,1)
78.90	1.2133	2.3	(2,-2,0,2)
78.90	1.2133	4.6	(2,0,-2,2)
79.02	1.2117	4.6	(1,0,-1,4)

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Energy Properties

Formation Energy/atom

-1.96173

eV/atom

Energy/atom

-29.10181

eV/atom

Energy above Hull

0.0208

eV/atom

Uncorrected Energy

-29.1018

eV/atom

Volume/atom

11.52

Å³

c/a Ratio

1.7284

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

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.500

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.610

Family

Binary Alloy

Matrix Element

Hf · 0.500

Related Tasks

Related computation task IDs (5)

aaadnryf aaadwjph aaaekxsy aaaetuhf aaafxbnm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1096994

Reference Citation

The crystal structure and related material properties of HfN were obtained from the Materials Project database (MP-ID: mp-1096994, 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

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Raw CIF Data

# generated using pymatgen
data_HfN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13390860
_cell_length_b   3.13390860
_cell_length_c   5.41676772
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00002457
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfN
_chemical_formula_sum   'Hf2 N2'
_cell_volume   46.07267097
_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  0.25000000  1.0
  Hf  Hf1  1  0.66666700  0.33333300  0.75000000  1.0
  N  N2  1  -0.00000000  -0.00000000  0.50000000  1.0
  N  N3  1  -0.00000000  0.00000000  0.00000000  1.0

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