HfTe3
传统材料 TRAMP-ID: mp-1025459 · Space group: P2_1/m (#11)
Basic Information
Formula
HfTe3
MP-ID
mp-1025459
Elements
2
Sites
8
Density
7.6219
g/cm³
Volume
244.57
ų
Cell a
3.9845
Å
Cell b
5.9468
Å
Cell c
10.4187
Å
α Angle
97.83
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 8.57 | 10.3216 | 42.1 | (0,0,1) |
| 15.04 | 5.8913 | 2.4 | (0,1,0) |
| 16.28 | 5.4458 | 13.5 | (0,1,-1) |
| 17.18 | 5.1608 | 13.4 | (0,0,2) |
| 18.33 | 4.8406 | 14.4 | (0,1,1) |
| 21.29 | 4.1740 | 5.4 | (0,1,-2) |
| 23.94 | 3.7172 | 1.2 | (1,0,1) |
| 25.90 | 3.4405 | 7.1 | (0,0,3) |
| 28.30 | 3.1539 | 100.0 | (1,0,2) |
| 30.34 | 2.9457 | 5.0 | (0,2,0) |
| 30.40 | 2.9402 | 5.0 | (0,2,-1) |
| 31.03 | 2.8821 | 6.5 | (1,1,-2) |
| 31.86 | 2.8091 | 2.3 | (0,1,3) |
| 32.73 | 2.7359 | 25.0 | (0,2,1) |
| 32.89 | 2.7229 | 23.8 | (0,2,-2) |
| 33.32 | 2.6889 | 13.7 | (1,1,2) |
| 34.44 | 2.6041 | 9.5 | (1,0,3) |
| 34.77 | 2.5804 | 3.2 | (0,0,4) |
| 36.05 | 2.4916 | 6.2 | (0,1,-4) |
| 36.25 | 2.4781 | 18.2 | (1,1,-3) |
| 37.15 | 2.4203 | 2.3 | (0,2,2) |
| 37.39 | 2.4053 | 2.8 | (0,2,-3) |
| 37.99 | 2.3687 | 22.5 | (1,2,0) |
| 38.03 | 2.3658 | 24.6 | (1,2,-1) |
Energy Properties
Formation Energy/atom
-0.71532
eV/atom
Energy/atom
-31.06610
eV/atom
Energy above Hull
0.0396
eV/atom
Uncorrected Energy
-31.0661
eV/atom
Volume/atom
30.57
ų
c/a Ratio
2.6148
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.695
Family
Binary Alloy
Matrix Element
Te · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025459
Reference Citation
The crystal structure and related material properties of HfTe3 were obtained from the Materials Project database (MP-ID: mp-1025459, 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_HfTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98450764
_cell_length_b 5.94675290
_cell_length_c 10.41869666
_cell_angle_alpha 97.82845808
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTe3
_chemical_formula_sum 'Hf2 Te6'
_cell_volume 244.56904195
_cell_formula_units_Z 2
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 0.71274508 0.84097513 1.0
Hf Hf1 1 0.25000000 0.28725492 0.15902587 1.0
Te Te2 1 0.75000000 0.56135112 0.32002690 1.0
Te Te3 1 0.25000000 0.43864888 0.67997310 1.0
Te Te4 1 0.75000000 0.23737621 0.95047087 1.0
Te Te5 1 0.25000000 0.76262379 0.04952913 1.0
Te Te6 1 0.75000000 0.09764410 0.32667123 1.0
Te Te7 1 0.25000000 0.90235590 0.67332877 1.0
