Basic Information
Formula
Hf4Co4Si7
MP-ID
mp-976184
Elements
3
Sites
30
Density
9.3369
g/cm³
Volume
407.73
ų
Cell a
9.3706
Å
Cell b
9.3706
Å
Cell c
9.3709
Å
α Angle
94.08
°
β Angle
94.08
°
γ Angle
149.06
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 9.79 | 9.0313 | 98.5 | (0,0,1) |
| 9.79 | 9.0311 | 98.7 | (1,-1,0) |
| 13.87 | 6.3860 | 22.9 | (1,-1,1) |
| 19.66 | 4.5157 | 46.3 | (0,0,2) |
| 19.66 | 4.5155 | 46.2 | (2,-2,0) |
| 22.01 | 4.0389 | 31.0 | (1,-1,2) |
| 22.01 | 4.0388 | 31.1 | (2,-2,1) |
| 23.65 | 3.7618 | 1.1 | (1,0,-2) |
| 23.65 | 3.7618 | 1.1 | (0,1,-2) |
| 23.65 | 3.7618 | 1.1 | (2,-1,-1) |
| 23.65 | 3.7618 | 1.1 | (1,-2,1) |
| 23.65 | 3.7617 | 1.1 | (2,-1,0) |
| 23.65 | 3.7617 | 1.1 | (1,-2,0) |
| 23.65 | 3.7617 | 1.1 | (1,0,1) |
| 23.65 | 3.7617 | 1.1 | (0,1,1) |
| 27.52 | 3.2413 | 40.4 | (2,-1,-2) |
| 27.52 | 3.2413 | 40.4 | (1,-2,2) |
| 27.52 | 3.2412 | 40.4 | (2,-1,1) |
| 27.52 | 3.2412 | 40.4 | (1,-2,-1) |
| 27.94 | 3.1930 | 52.7 | (2,-2,2) |
| 29.68 | 3.0104 | 10.0 | (0,0,3) |
| 29.68 | 3.0104 | 10.1 | (3,-3,0) |
| 30.94 | 2.8903 | 33.6 | (1,0,-3) |
| 30.94 | 2.8903 | 33.6 | (0,1,-3) |
Energy Properties
Formation Energy/atom
-0.74982
eV/atom
Energy/atom
-7.83913
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.4082
eV/atom
Volume/atom
13.59
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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 · 0.467
Element Family
Metalloid-Nonmetal
Solute Fraction
0.533
Interstitial Fraction
0.467
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0606
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8178
J/mol·K
Ω Parameter
0.2947
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.502%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2622
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-57.659
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9654
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976184
Reference Citation
The crystal structure and related material properties of Hf4Co4Si7 were obtained from the Materials Project database (MP-ID: mp-976184, 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_Hf4Co4Si7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.37055985
_cell_length_b 9.37055680
_cell_length_c 9.37090070
_cell_angle_alpha 94.08042885
_cell_angle_beta 94.08041627
_cell_angle_gamma 149.05935767
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf4Co4Si7
_chemical_formula_sum 'Hf8 Co8 Si14'
_cell_volume 407.72897694
_cell_formula_units_Z 2
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 0.13769417 0.13769976 0.27535161 1.0
Hf Hf1 1 0.86229965 0.86230551 0.72464736 1.0
Hf Hf2 1 0.13765552 0.86234583 0.00000148 1.0
Hf Hf3 1 0.86234811 0.13765340 0.00000141 1.0
Hf Hf4 1 0.30312882 0.49994541 0.80315592 1.0
Hf Hf5 1 0.69687235 0.50005970 0.19685021 1.0
Hf Hf6 1 0.50005547 0.69687042 0.19684461 1.0
Hf Hf7 1 0.49994164 0.30312724 0.80315038 1.0
Co Co8 1 0.10200746 0.60198520 0.20397849 1.0
Co Co9 1 0.39801617 0.89799394 0.79602451 1.0
Co Co10 1 0.89802474 0.10197186 0.49999645 1.0
Co Co11 1 0.60196758 0.39802927 0.49999633 1.0
Co Co12 1 0.60199154 0.10199449 0.20397626 1.0
Co Co13 1 0.89800689 0.39800975 0.79602643 1.0
Co Co14 1 0.10196378 0.89803260 0.49999637 1.0
Co Co15 1 0.39802596 0.60197081 0.49999624 1.0
Si Si16 1 0.28940421 0.28940750 0.57887236 1.0
Si Si17 1 0.71059100 0.71059428 0.42112777 1.0
Si Si18 1 0.28943991 0.71056372 0.00000123 1.0
Si Si19 1 0.71056315 0.28943434 0.00000085 1.0
Si Si20 1 0.09206138 0.50001012 0.59207422 1.0
Si Si21 1 0.90794147 0.49999196 0.40792756 1.0
Si Si22 1 0.49999181 0.90794036 0.40792623 1.0
Si Si23 1 0.50000752 0.09205779 0.59207286 1.0
Si Si24 1 0.25094470 0.25094775 0.99999505 1.0
Si Si25 1 0.74905327 0.74905493 0.00000545 1.0
Si Si26 1 0.30267364 0.99998235 0.30269452 1.0
Si Si27 1 0.69732733 0.00001719 0.69730732 1.0
Si Si28 1 0.00001799 0.69732676 0.69730562 1.0
Si Si29 1 0.99998277 0.30267277 0.30269290 1.0
