HfTl3
Traditional Materials TRAMP-ID: mp-982930 · Space group: I4/mmm (#139)
Basic Information
Formula
HfTl3
MP-ID
mp-982930
Elements
2
Sites
4
Density
13.1602
g/cm³
Volume
99.89
ų
Cell a
5.9534
Å
Cell b
5.9534
Å
Cell c
5.9534
Å
α Angle
136.16
°
β Angle
136.16
°
γ Angle
63.73
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 33.57 | 2.6693 | 100.0 | (2,0,-1) |
| 35.51 | 2.5281 | 21.6 | (2,2,-2) |
| 40.59 | 2.2224 | 30.0 | (1,-1,1) |
| 55.02 | 1.6691 | 25.1 | (3,1,-3) |
| 58.76 | 1.5714 | 10.3 | (2,-2,0) |
| 62.53 | 1.4853 | 17.1 | (3,3,-4) |
| 69.40 | 1.3542 | 25.2 | (3,-1,-2) |
| 70.57 | 1.3346 | 12.0 | (4,0,-2) |
| 75.16 | 1.2641 | 2.5 | (4,4,-4) |
| 87.86 | 1.1112 | 3.5 | (2,-2,2) |
| 89.12 | 1.0988 | 6.9 | (5,3,-5) |
Energy Properties
Formation Energy/atom
0.24342
eV/atom
Energy/atom
-50.92892
eV/atom
Energy above Hull
0.2550
eV/atom
Uncorrected Energy
-4.0063
eV/atom
Volume/atom
24.97
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0016
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tl · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.551
Family
Binary Alloy
Matrix Element
Tl · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-982930
Reference Citation
The crystal structure and related material properties of HfTl3 were obtained from the Materials Project database (MP-ID: mp-982930, 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_HfTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95343059
_cell_length_b 5.95343059
_cell_length_c 5.95343059
_cell_angle_alpha 136.16267464
_cell_angle_beta 136.16267464
_cell_angle_gamma 63.72893774
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTl3
_chemical_formula_sum 'Hf1 Tl3'
_cell_volume 99.88845017
_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 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.75000000 0.25000000 0.50000000 1.0
Tl Tl2 1 0.25000000 0.75000000 0.50000000 1.0
Tl Tl3 1 0.50000000 0.50000000 0.00000000 1.0
