Hf3C

Traditional Materials TRA

MP-ID: mp-976422 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Hf3C

MP-ID

mp-976422

Elements

Sites

Density

12.9121

g/cm³

Volume

70.41

Å³

Cell a

5.3396

Cell b

5.3396

Cell c

5.3396

α Angle

136.82

β Angle

136.82

γ Angle

62.72

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

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
19.47	4.5597	12.3	(1,1,-1)
24.67	3.6088	28.1	(1,0,-1)
32.22	2.7786	7.3	(1,-1,0)
37.40	2.4044	9.8	(2,1,-2)
37.92	2.3728	100.0	(2,0,-1)
39.53	2.2798	22.3	(2,2,-2)
46.20	1.9648	28.6	(1,-1,1)
50.59	1.8044	4.3	(2,0,-2)
51.88	1.7625	4.0	(3,1,-2)
53.07	1.7256	7.4	(2,-1,-1)
55.55	1.6544	3.3	(3,2,-3)
60.89	1.5214	5.0	(3,0,-2)
62.39	1.4883	23.4	(3,1,-3)
67.41	1.3893	9.3	(2,-2,0)
70.64	1.3334	16.2	(3,3,-4)
70.91	1.3290	1.6	(3,-1,-1)
72.97	1.2966	1.5	(2,-1,-2)
75.06	1.2655	2.7	(4,1,-3)
76.69	1.2426	1.3	(2,-2,1)
77.13	1.2366	1.3	(4,3,-4)
79.71	1.2029	1.2	(3,0,-3)
79.77	1.2022	1.2	(4,2,-4)
80.03	1.1989	23.2	(3,-1,-2)
81.05	1.1864	11.3	(4,0,-2)

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Energy Properties

Formation Energy/atom

0.76228

eV/atom

Energy/atom

-35.58809

eV/atom

Energy above Hull

1.3237

eV/atom

Uncorrected Energy

-8.9208

eV/atom

Volume/atom

17.60

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

114.527

GPa

G_VRH

16.594

GPa

Young's Modulus E

47.488

GPa

Poisson Ratio ν

0.431

Pugh Ratio K/G

6.902

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-7.151

Lame λ

103.464

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.250

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

Hf · 0.750

Related Tasks

Related computation task IDs (5)

aaadobak aaadwlch aaadyjqi aaaesfap aaafjczc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976422

Reference Citation

The crystal structure and related material properties of Hf3C were obtained from the Materials Project database (MP-ID: mp-976422, 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_Hf3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33958321
_cell_length_b   5.33958321
_cell_length_c   5.33958321
_cell_angle_alpha   136.81951901
_cell_angle_beta   136.81951901
_cell_angle_gamma   62.71585862
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3C
_chemical_formula_sum   'Hf3 C1'
_cell_volume   70.40795377
_cell_formula_units_Z   1
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  0.75000000  0.25000000  0.50000000  1.0
  Hf  Hf1  1  0.25000000  0.75000000  0.50000000  1.0
  Hf  Hf2  1  0.50000000  0.50000000  0.00000000  1.0
  C  C3  1  0.00000000  0.00000000  0.00000000  1.0

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