Hf3Tl

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-976106 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Hf3Tl

MP-ID

mp-976106

Elements

Sites

Density

14.0672

g/cm³

Volume

87.33

Å³

Cell a

5.6127

Cell b

5.6127

Cell c

5.6127

α Angle

134.92

β Angle

134.92

γ Angle

65.66

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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 9)

2θ	d (Å)	I	hkl
35.10	2.5569	100.0	(1,1,0)
38.16	2.3581	19.9	(2,2,-2)
41.99	2.1516	30.6	(1,-1,1)
58.03	1.5894	23.9	(3,1,-1)
60.89	1.5214	10.4	(0,0,2)
67.00	1.3967	15.6	(3,3,-2)
72.26	1.3075	25.0	(2,0,1)
74.17	1.2784	11.7	(2,2,0)
81.66	1.1791	2.3	(4,4,-4)

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Energy Properties

Formation Energy/atom

-0.02414

eV/atom

Energy/atom

-47.18253

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-47.1825

eV/atom

Volume/atom

21.83

Å³

c/a Ratio

1.0000

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

104.481

GPa

G_VRH

55.501

GPa

Young's Modulus E

141.456

GPa

Poisson Ratio ν

0.274

Pugh Ratio K/G

1.883

Vickers Hardness Est.

7.000

GPa

Ductility

Brittle

Anisotropy

0.499

Lame λ

67.480

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

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.641

Family

Binary Alloy

Matrix Element

Hf · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4990

Homogeneous Poisson ν

0.2740

Debye Temperature

235.5

Sound Velocity

2,211.6

m/s

Homogeneity

0.2740

Related Tasks

Related computation task IDs (5)

aaadnwog aaadupyd aaaelfmg aaaetipf aaafjcvo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976106

Reference Citation

The crystal structure and related material properties of Hf3Tl were obtained from the Materials Project database (MP-ID: mp-976106, 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_Hf3Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61266088
_cell_length_b   5.61266088
_cell_length_c   5.61266088
_cell_angle_alpha   134.91717637
_cell_angle_beta   134.91717637
_cell_angle_gamma   65.65891595
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Tl
_chemical_formula_sum   'Hf3 Tl1'
_cell_volume   87.33492441
_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
  Tl  Tl3  1  -0.00000000  0.00000000  -0.00000000  1.0

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