Hf2SeN2
Elasticity Data ELAMP-ID: mp-1029330 · Space group: P-3m1 (#164)
Basic Information
Formula
Hf2SeN2
MP-ID
mp-1029330
Elements
3
Sites
5
Density
10.3670
g/cm³
Volume
74.31
ų
Cell a
3.6018
Å
Cell b
3.6018
Å
Cell c
6.6146
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 |
|---|---|---|---|
| 13.39 | 6.6146 | 15.7 | (0,0,0,1) |
| 26.96 | 3.3073 | 31.9 | (0,0,0,2) |
| 28.62 | 3.1192 | 9.0 | (0,1,-1,0) |
| 28.62 | 3.1192 | 9.0 | (1,-1,0,0) |
| 28.62 | 3.1192 | 9.0 | (1,0,-1,0) |
| 31.72 | 2.8213 | 100.0 | (0,1,-1,1) |
| 31.72 | 2.8213 | 100.0 | (1,-1,0,1) |
| 31.72 | 2.8213 | 8.1 | (0,1,-1,-1) |
| 31.72 | 2.8213 | 16.2 | (1,0,-1,1) |
| 31.72 | 2.8213 | 100.0 | (1,0,-1,-1) |
| 39.72 | 2.2692 | 1.2 | (1,-1,0,2) |
| 39.72 | 2.2692 | 47.0 | (1,0,-1,2) |
| 39.72 | 2.2692 | 94.1 | (1,-1,0,-2) |
| 40.93 | 2.2049 | 46.6 | (0,0,0,3) |
| 50.69 | 1.8009 | 32.0 | (1,-2,1,0) |
| 50.69 | 1.8009 | 32.0 | (1,1,-2,0) |
| 50.69 | 1.8009 | 32.0 | (2,-1,-1,0) |
| 50.70 | 1.8005 | 9.6 | (0,1,-1,3) |
| 50.70 | 1.8005 | 10.7 | (1,0,-1,3) |
| 50.70 | 1.8005 | 2.2 | (1,-1,0,-3) |
| 50.70 | 1.8005 | 9.6 | (1,0,-1,-3) |
| 55.57 | 1.6537 | 1.7 | (0,0,0,4) |
| 58.34 | 1.5816 | 7.7 | (1,-2,1,2) |
| 58.34 | 1.5816 | 3.9 | (1,1,-2,2) |
Energy Properties
Formation Energy/atom
-1.95086
eV/atom
Energy/atom
-26.52523
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.5252
eV/atom
Volume/atom
14.86
ų
c/a Ratio
1.8365
Electronic Properties
Metallic
Non-metal
Band Gap
0.607
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
159.176
GPa
GVRH
81.861
GPa
Young's Modulus E
209.644
GPa
Poisson Ratio ν
0.280
Pugh Ratio K/G
1.944
Vickers Hardness Est.
9.086
GPa
Ductility
Brittle
Anisotropy
0.310
Lame λ
104.602
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.400
Element Family
5d-TM
Solute Fraction
0.600
Interstitial Fraction
0.400
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3100
Homogeneous Poisson ν
0.2800
Debye Temperature
403.4
K
Sound Velocity
3,131.1
m/s
Homogeneity
0.2800
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1029330
Reference Citation
The crystal structure and related material properties of Hf2SeN2 were obtained from the Materials Project database (MP-ID: mp-1029330, 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_Hf2SeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60177878
_cell_length_b 3.60178753
_cell_length_c 6.61464154
_cell_angle_alpha 90.00000036
_cell_angle_beta 89.99984103
_cell_angle_gamma 120.00006831
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2SeN2
_chemical_formula_sum 'Hf2 Se1 N2'
_cell_volume 74.31419406
_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 0.66666400 0.33333200 0.69481896 1.0
Hf Hf1 1 0.33333600 0.66666800 0.30518104 1.0
Se Se2 1 0.00000000 0.00000000 -0.00000000 1.0
N N3 1 0.66666700 0.33333300 0.36922095 1.0
N N4 1 0.33333300 0.66666700 0.63077905 1.0
