Basic Information
Formula
Hf2Si4Ru3
MP-ID
mp-31022
Elements
3
Sites
36
Density
9.5504
g/cm³
Volume
537.28
ų
Cell a
9.8736
Å
Cell b
9.8736
Å
Cell c
13.3160
Å
α Angle
54.05
°
β Angle
54.05
°
γ Angle
31.48
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 16.80 | 5.2764 | 4.9 | (0,0,2) |
| 17.86 | 4.9658 | 1.4 | (1,0,1) |
| 18.84 | 4.7114 | 20.9 | (2,2,2) |
| 21.00 | 4.2295 | 11.7 | (1,0,-1) |
| 21.74 | 4.0887 | 19.1 | (1,0,2) |
| 23.63 | 3.7656 | 1.1 | (2,2,0) |
| 25.86 | 3.4453 | 17.5 | (1,1,-2) |
| 26.17 | 3.4048 | 11.7 | (2,1,3) |
| 26.82 | 3.3239 | 38.7 | (1,0,-2) |
| 27.79 | 3.2101 | 14.1 | (1,0,3) |
| 28.21 | 3.1636 | 26.5 | (1,1,4) |
| 28.58 | 3.1233 | 17.1 | (3,3,2) |
| 29.14 | 3.0641 | 14.8 | (2,1,-1) |
| 29.73 | 3.0050 | 25.0 | (3,2,3) |
| 30.40 | 2.9406 | 35.3 | (3,2,1) |
| 30.74 | 2.9089 | 6.6 | (3,3,4) |
| 31.78 | 2.8161 | 15.2 | (2,1,4) |
| 32.94 | 2.7194 | 21.7 | (3,2,4) |
| 33.91 | 2.6436 | 9.6 | (1,0,-3) |
| 33.98 | 2.6382 | 38.7 | (0,0,4) |
| 34.15 | 2.6258 | 25.7 | (3,2,0) |
| 34.54 | 2.5964 | 55.6 | (1,-1,1) |
| 34.82 | 2.5767 | 35.5 | (2,0,1) |
| 35.01 | 2.5630 | 16.1 | (1,0,4) |
Energy Properties
Formation Energy/atom
-0.84140
eV/atom
Energy/atom
-8.55683
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.5568
eV/atom
Volume/atom
14.92
ų
c/a Ratio
1.3487
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
μB
Mag. Ordering
NM
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
Si · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.444
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0609
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8200
J/mol·K
Ω Parameter
0.4792
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.294%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3300
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-40.046
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9656
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31022
Reference Citation
The crystal structure and related material properties of Hf2Si4Ru3 were obtained from the Materials Project database (MP-ID: mp-31022, 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_Hf2Si4Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.87355966
_cell_length_b 9.87355966
_cell_length_c 13.31602978
_cell_angle_alpha 54.05435619
_cell_angle_beta 54.05435619
_cell_angle_gamma 31.48427010
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Si4Ru3
_chemical_formula_sum 'Hf8 Si16 Ru12'
_cell_volume 537.28299967
_cell_formula_units_Z 4
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 0.29798900 0.55506100 0.64822300 1.0
Hf Hf1 1 0.44493900 0.70201100 0.85177700 1.0
Hf Hf2 1 0.70201100 0.44493900 0.35177700 1.0
Hf Hf3 1 0.55506100 0.29798900 0.14822300 1.0
Hf Hf4 1 0.03770000 0.29409800 0.63784800 1.0
Hf Hf5 1 0.70590200 0.96230000 0.86215200 1.0
Hf Hf6 1 0.96230000 0.70590200 0.36215200 1.0
Hf Hf7 1 0.29409800 0.03770000 0.13784800 1.0
Si Si8 1 0.87269900 0.12730100 0.25000000 1.0
Si Si9 1 0.12730100 0.87269900 0.75000000 1.0
Si Si10 1 0.38141100 0.61858900 0.25000000 1.0
Si Si11 1 0.61858900 0.38141100 0.75000000 1.0
Si Si12 1 0.97099800 0.25539200 0.89426800 1.0
Si Si13 1 0.74460800 0.02900200 0.60573200 1.0
Si Si14 1 0.02900200 0.74460800 0.10573200 1.0
Si Si15 1 0.25539200 0.97099800 0.39426800 1.0
Si Si16 1 0.57235500 0.08601600 0.06440800 1.0
Si Si17 1 0.91398400 0.42764500 0.43559200 1.0
Si Si18 1 0.42764500 0.91398400 0.93559200 1.0
Si Si19 1 0.08601600 0.57235500 0.56440800 1.0
Si Si20 1 0.38834200 0.14261800 0.39549900 1.0
Si Si21 1 0.85738200 0.61165800 0.10450100 1.0
Si Si22 1 0.61165800 0.85738200 0.60450100 1.0
Si Si23 1 0.14261800 0.38834200 0.89549900 1.0
Ru Ru24 1 0.65037200 0.82565500 0.28030600 1.0
Ru Ru25 1 0.17434500 0.34962800 0.21969400 1.0
Ru Ru26 1 0.76660200 0.47870900 0.06740500 1.0
Ru Ru27 1 0.82565500 0.65037200 0.78030600 1.0
Ru Ru28 1 0.90823900 0.13416900 0.58428600 1.0
Ru Ru29 1 0.86583100 0.09176100 0.91571400 1.0
Ru Ru30 1 0.09176100 0.86583100 0.41571400 1.0
Ru Ru31 1 0.13416900 0.90823900 0.08428600 1.0
Ru Ru32 1 0.23339800 0.52129100 0.93259500 1.0
Ru Ru33 1 0.47870900 0.76660200 0.56740500 1.0
Ru Ru34 1 0.52129100 0.23339800 0.43259500 1.0
Ru Ru35 1 0.34962800 0.17434500 0.71969400 1.0
