HfTc2

Traditional Materials TRA

MP-ID: mp-1095669 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

HfTc2

MP-ID

mp-1095669

Elements

Sites

Density

12.4123

g/cm³

Volume

200.40

Å³

Cell a

5.1791

Cell b

5.1791

Cell c

8.6287

α Angle

90.00

β Angle

90.00

γ Angle

120.02

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
19.80	4.4844	1.8	(1,0,-1,0)
20.59	4.3143	1.2	(0,0,0,2)
28.71	3.1095	2.2	(1,-1,0,2)
28.71	3.1091	4.5	(1,0,-1,2)
34.64	2.5895	48.2	(2,-1,-1,0)
34.65	2.5888	24.1	(1,1,-2,0)
37.13	2.4212	45.7	(1,-1,0,3)
37.14	2.4210	91.3	(1,0,-1,3)
40.21	2.2428	6.6	(2,-2,0,0)
40.22	2.2422	13.1	(2,0,-2,0)
40.63	2.2203	100.0	(2,-1,-1,2)
40.64	2.2199	50.0	(1,1,-2,2)
41.61	2.1707	33.1	(2,-2,0,1)
41.62	2.1701	66.2	(2,0,-2,1)
41.88	2.1572	18.1	(0,0,0,4)
45.59	1.9900	2.8	(2,-2,0,2)
45.60	1.9896	5.6	(2,0,-2,2)
46.73	1.9440	3.2	(1,-1,0,4)
46.73	1.9439	6.4	(1,0,-1,4)
57.19	1.6106	3.3	(1,-1,0,5)
57.20	1.6106	6.5	(1,0,-1,5)
58.49	1.5779	1.7	(3,-2,-1,2)
58.50	1.5777	1.7	(3,-1,-2,2)
58.51	1.5775	1.7	(2,1,-3,2)

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Energy Properties

Formation Energy/atom

-0.40996

eV/atom

Energy/atom

-32.77021

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.7702

eV/atom

Volume/atom

16.70

Å³

c/a Ratio

1.6661

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.703

Family

Binary Alloy

Matrix Element

Tc · 0.667

Related Tasks

Related computation task IDs (5)

aaadnbbt aaadsrpe aaaemqza aaaeuamu aaafieru

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095669

Reference Citation

The crystal structure and related material properties of HfTc2 were obtained from the Materials Project database (MP-ID: mp-1095669, 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_HfTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17905300
_cell_length_b   5.17905300
_cell_length_c   8.62864922
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.01762441
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTc2
_chemical_formula_sum   'Hf4 Tc8'
_cell_volume   200.39966958
_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  0.66662164  0.33337836  0.56286998  1.0
  Hf  Hf1  1  0.33337836  0.66662164  0.43713002  1.0
  Hf  Hf2  1  0.33337836  0.66662164  0.06286998  1.0
  Hf  Hf3  1  0.66662164  0.33337836  0.93713002  1.0
  Tc  Tc4  1  0.00000000  -0.00000000  0.50000000  1.0
  Tc  Tc5  1  0.00000000  -0.00000000  0.00000000  1.0
  Tc  Tc6  1  0.17262193  0.34535421  0.75000000  1.0
  Tc  Tc7  1  0.17267199  0.82732801  0.75000000  1.0
  Tc  Tc8  1  0.65464579  0.82737807  0.75000000  1.0
  Tc  Tc9  1  0.82737807  0.65464579  0.25000000  1.0
  Tc  Tc10  1  0.82732801  0.17267199  0.25000000  1.0
  Tc  Tc11  1  0.34535421  0.17262193  0.25000000  1.0

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