HfSe2
弹性数据 ELAMP-ID: mp-985831 · Space group: P-3m1 (#164)
Basic Information
Formula
HfSe2
MP-ID
mp-985831
Elements
2
Sites
3
Density
7.0942
g/cm³
Volume
78.74
ų
Cell a
3.7663
Å
Cell b
3.7663
Å
Cell c
6.4098
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 13.82 | 6.4098 | 77.2 | (0,0,0,1) |
| 27.34 | 3.2617 | 4.2 | (1,0,-1,0) |
| 27.34 | 3.2617 | 8.4 | (1,-1,0,0) |
| 30.76 | 2.9070 | 100.0 | (1,0,-1,1) |
| 39.42 | 2.2860 | 68.9 | (1,0,-1,2) |
| 42.30 | 2.1366 | 3.3 | (0,0,0,3) |
| 48.33 | 1.8832 | 21.9 | (2,-1,-1,0) |
| 48.33 | 1.8832 | 11.0 | (1,-2,1,0) |
| 50.51 | 1.8068 | 11.8 | (2,-1,-1,1) |
| 50.51 | 1.8068 | 5.9 | (1,-2,1,1) |
| 51.10 | 1.7873 | 26.9 | (1,0,-1,3) |
| 56.42 | 1.6309 | 1.2 | (2,-2,0,0) |
| 57.51 | 1.6025 | 6.4 | (0,0,0,4) |
| 58.39 | 1.5805 | 5.4 | (2,0,-2,1) |
| 58.39 | 1.5805 | 10.8 | (2,-2,0,1) |
| 64.06 | 1.4535 | 5.5 | (2,0,-2,2) |
| 64.06 | 1.4535 | 11.0 | (2,-2,0,2) |
| 64.82 | 1.4383 | 2.7 | (1,0,-1,4) |
| 66.14 | 1.4128 | 5.3 | (2,-1,-1,3) |
| 72.98 | 1.2964 | 6.2 | (2,0,-2,3) |
| 72.98 | 1.2964 | 3.1 | (0,2,-2,3) |
| 73.93 | 1.2820 | 1.3 | (0,0,0,5) |
| 78.35 | 1.2204 | 10.4 | (2,-1,-1,4) |
| 78.35 | 1.2204 | 5.2 | (1,-2,1,4) |
Energy Properties
Formation Energy/atom
-1.56495
eV/atom
Energy/atom
-26.15646
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.1565
eV/atom
Volume/atom
26.25
ų
c/a Ratio
1.7019
Electronic Properties
Metallic
Non-metal
Band Gap
0.555
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
16.811
GPa
GVRH
12.019
GPa
Young's Modulus E
29.118
GPa
Poisson Ratio ν
0.211
Pugh Ratio K/G
1.399
Vickers Hardness Est.
2.784
GPa
Ductility
Ductile
Anisotropy
42.612
Lame λ
8.798
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
42.6120
Homogeneous Poisson ν
0.2110
Debye Temperature
178.0
K
Sound Velocity
1,438.7
m/s
Homogeneity
0.2110
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-985831
Reference Citation
The crystal structure and related material properties of HfSe2 were obtained from the Materials Project database (MP-ID: mp-985831, 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_HfSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76632801
_cell_length_b 3.76632731
_cell_length_c 6.40983541
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999699
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfSe2
_chemical_formula_sum 'Hf1 Se2'
_cell_volume 78.74332003
_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
Se Se1 1 0.66666700 0.33333300 0.75845479 1.0
Se Se2 1 0.33333300 0.66666700 0.24154521 1.0
