Hf2Tl
传统材料 TRAMP-ID: mp-1009238 · Space group: I4/mmm (#139)
Basic Information
Formula
Hf2Tl
MP-ID
mp-1009238
Elements
2
Sites
3
Density
14.0856
g/cm³
Volume
66.18
ų
Cell a
3.5211
Å
Cell b
3.5211
Å
Cell c
5.8898
Å
α Angle
107.39
°
β Angle
107.39
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
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 |
|---|---|---|---|
| 35.88 | 2.5029 | 100.0 | (1,0,-2) |
| 36.07 | 2.4898 | 49.3 | (1,1,-1) |
| 51.35 | 1.7792 | 9.1 | (0,0,3) |
| 51.94 | 1.7606 | 17.7 | (2,0,-1) |
| 64.36 | 1.4476 | 18.6 | (1,1,-4) |
| 64.74 | 1.4400 | 36.6 | (2,1,-3) |
| 76.05 | 1.2515 | 11.6 | (2,0,-4) |
| 76.52 | 1.2449 | 5.7 | (2,2,-2) |
| 86.60 | 1.1241 | 8.5 | (1,0,-5) |
| 87.52 | 1.1146 | 8.4 | (3,0,-3) |
| 87.63 | 1.1135 | 8.4 | (3,1,-2) |
Energy Properties
Formation Energy/atom
-0.03079
eV/atom
Energy/atom
-47.85817
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-47.8582
eV/atom
Volume/atom
22.06
ų
c/a Ratio
1.6727
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
102.866
GPa
GVRH
5.866
GPa
Young's Modulus E
17.270
GPa
Poisson Ratio ν
0.472
Pugh Ratio K/G
17.536
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-11.441
Lame λ
98.955
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.623
Family
Binary Alloy
Matrix Element
Hf · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009238
Reference Citation
The crystal structure and related material properties of Hf2Tl were obtained from the Materials Project database (MP-ID: mp-1009238, 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_Hf2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52113284
_cell_length_b 3.52113284
_cell_length_c 5.88983715
_cell_angle_alpha 107.39250578
_cell_angle_beta 107.39250578
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Tl
_chemical_formula_sum 'Hf2 Tl1'
_cell_volume 66.17875845
_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 0.83278230 0.83278230 0.66556560 1.0
Hf Hf1 1 0.16721770 0.16721770 0.33443440 1.0
Tl Tl2 1 0.50000000 0.50000000 0.00000000 1.0
