Basic Information
Formula
Hf3(NiGe)4
MP-ID
mp-10076
Elements
3
Sites
11
Density
10.9523
g/cm³
Volume
160.83
ų
Cell a
3.8812
Å
Cell b
6.4728
Å
Cell c
7.4291
Å
α Angle
115.79
°
β Angle
105.13
°
γ Angle
90.00
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.33 | 5.7782 | 2.7 | (0,1,0) |
| 15.34 | 5.7750 | 2.6 | (0,1,-1) |
| 23.96 | 3.7146 | 17.3 | (1,0,0) |
| 23.96 | 3.7141 | 17.0 | (1,0,-1) |
| 24.98 | 3.5643 | 21.1 | (0,1,1) |
| 25.00 | 3.5620 | 20.8 | (0,1,-2) |
| 26.78 | 3.3287 | 1.3 | (1,-1,0) |
| 26.78 | 3.3286 | 1.3 | (1,1,-1) |
| 27.56 | 3.2364 | 41.2 | (0,2,-1) |
| 30.26 | 2.9540 | 6.2 | (1,1,0) |
| 30.26 | 2.9535 | 6.4 | (1,-1,-1) |
| 30.26 | 2.9532 | 6.2 | (1,-1,1) |
| 30.27 | 2.9526 | 6.4 | (1,1,-2) |
| 31.14 | 2.8718 | 1.5 | (1,0,1) |
| 31.15 | 2.8711 | 1.6 | (1,0,-2) |
| 36.83 | 2.4404 | 74.7 | (1,2,-1) |
| 36.83 | 2.4403 | 75.2 | (1,-2,0) |
| 36.84 | 2.4399 | 74.9 | (1,-2,1) |
| 36.84 | 2.4397 | 75.4 | (1,2,-2) |
| 37.77 | 2.3818 | 47.1 | (0,1,2) |
| 37.79 | 2.3807 | 47.5 | (0,1,-3) |
| 39.03 | 2.3079 | 66.5 | (1,1,1) |
| 39.04 | 2.3074 | 66.3 | (1,-1,-2) |
| 39.04 | 2.3071 | 66.5 | (1,-1,2) |
Energy Properties
Formation Energy/atom
-0.69532
eV/atom
Energy/atom
-22.41069
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.4107
eV/atom
Volume/atom
14.62
ų
c/a Ratio
1.9141
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0002
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
157.766
GPa
GVRH
87.552
GPa
Young's Modulus E
221.654
GPa
Poisson Ratio ν
0.266
Pugh Ratio K/G
1.802
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.100
Lame λ
99.398
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.364
Element Family
N/A
Solute Fraction
0.636
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.608
Family
Ni-rich Multi-Component
Matrix Element
Ni · 0.364
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10076
Reference Citation
The crystal structure and related material properties of Hf3(NiGe)4 were obtained from the Materials Project database (MP-ID: mp-10076, 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_Hf3(NiGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88120969
_cell_length_b 6.47279801
_cell_length_c 7.42910972
_cell_angle_alpha 115.78817772
_cell_angle_beta 105.12856775
_cell_angle_gamma 90.00153801
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3(NiGe)4
_chemical_formula_sum 'Hf3 Ni4 Ge4'
_cell_volume 160.83406623
_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 0.12785480 0.12821651 0.25634249 1.0
Hf Hf1 1 0.87214520 0.87178349 0.74365751 1.0
Hf Hf2 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni3 1 0.32177021 0.12163631 0.64492414 1.0
Ni Ni4 1 0.67822979 0.87836369 0.35507586 1.0
Ni Ni5 1 0.32215040 0.52316042 0.64558239 1.0
Ni Ni6 1 0.67784960 0.47683958 0.35441761 1.0
Ge Ge7 1 0.21386389 0.71299420 0.42615501 1.0
Ge Ge8 1 0.49992058 0.20040438 0.99984922 1.0
Ge Ge9 1 0.50007942 0.79959562 0.00015078 1.0
Ge Ge10 1 0.78613611 0.28700580 0.57384499 1.0
