Basic Information
Formula
Hf4GaTc7
MP-ID
mp-3293691
Elements
3
Sites
12
Density
12.2541
g/cm³
Volume
199.15
ų
Cell a
5.1753
Å
Cell b
5.1753
Å
Cell c
8.5859
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 |
|---|---|---|---|
| 19.81 | 4.4819 | 2.4 | (1,0,-1,0) |
| 19.81 | 4.4819 | 1.2 | (1,-1,0,0) |
| 22.38 | 3.9732 | 2.3 | (1,0,-1,1) |
| 28.80 | 3.1002 | 6.9 | (1,0,-1,2) |
| 34.67 | 2.5877 | 48.0 | (2,-1,-1,0) |
| 37.28 | 2.4121 | 100.0 | (1,0,-1,3) |
| 40.24 | 2.2410 | 10.6 | (2,0,-2,0) |
| 40.24 | 2.2410 | 5.3 | (2,-2,0,0) |
| 40.71 | 2.2162 | 32.3 | (1,1,-2,2) |
| 40.71 | 2.2162 | 64.6 | (2,-1,-1,2) |
| 41.65 | 2.1683 | 49.2 | (2,0,-2,1) |
| 41.65 | 2.1683 | 24.6 | (2,-2,0,1) |
| 42.10 | 2.1465 | 10.4 | (0,0,0,4) |
| 45.67 | 1.9866 | 3.5 | (2,0,-2,2) |
| 45.67 | 1.9866 | 1.8 | (2,-2,0,2) |
| 46.93 | 1.9359 | 7.2 | (1,0,-1,4) |
| 57.47 | 1.6035 | 6.1 | (1,0,-1,5) |
| 58.58 | 1.5758 | 1.3 | (2,1,-3,2) |
| 58.58 | 1.5758 | 1.3 | (3,-1,-2,2) |
| 58.58 | 1.5758 | 1.3 | (3,-2,-1,2) |
| 62.13 | 1.4940 | 6.0 | (3,0,-3,0) |
| 62.13 | 1.4940 | 3.0 | (3,-3,0,0) |
| 63.85 | 1.4578 | 18.9 | (2,1,-3,3) |
| 63.85 | 1.4578 | 18.9 | (3,-1,-2,3) |
Energy Properties
Formation Energy/atom
-0.45196
eV/atom
Energy/atom
-31.60205
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.6021
eV/atom
Volume/atom
16.60
ų
c/a Ratio
1.6590
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0019
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tc · 0.583
Element Family
N/A
Solute Fraction
0.417
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.589
Family
Tc-rich Multi-Component
Matrix Element
Tc · 0.583
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293691
Reference Citation
The crystal structure and related material properties of Hf4GaTc7 were obtained from the Materials Project database (MP-ID: mp-3293691, 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_Hf4GaTc7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17530248
_cell_length_b 5.17530288
_cell_length_c 8.58593765
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998497
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf4GaTc7
_chemical_formula_sum 'Hf4 Ga1 Tc7'
_cell_volume 199.15441457
_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 0.33333300 0.66666700 0.43177449 1.0
Hf Hf1 1 0.66666700 0.33333300 0.56822551 1.0
Hf Hf2 1 0.66666700 0.33333300 0.93628849 1.0
Hf Hf3 1 0.33333300 0.66666700 0.06371151 1.0
Ga Ga4 1 0.00000000 0.00000000 0.50000000 1.0
Tc Tc5 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc6 1 0.82862498 0.17137502 0.25076299 1.0
Tc Tc7 1 0.82862498 0.65724895 0.25076299 1.0
Tc Tc8 1 0.34275105 0.17137502 0.25076299 1.0
Tc Tc9 1 0.17137502 0.82862498 0.74923701 1.0
Tc Tc10 1 0.17137502 0.34275105 0.74923701 1.0
Tc Tc11 1 0.65724895 0.82862498 0.74923701 1.0
