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Hf4CuSi4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079688 · Space group: C2/m (#12)

Basic Information

Formula
Hf4CuSi4
MP-ID
mp-1079688
Elements
3
Sites
9
Density
10.0908
g/cm³
Volume
146.43
ų
Cell a
5.1844
Å
Cell b
5.1844
Å
Cell c
8.6174
Å
α Angle
71.62
°
β Angle
71.62
°
γ Angle
42.20
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
19.50 4.5520 10.6 (1,1,0)
21.92 4.0550 1.3 (0,0,2)
23.95 3.7153 5.1 (1,1,2)
25.47 3.4968 26.1 (1,1,-1)
25.79 3.4539 33.1 (1,0,0)
26.72 3.3357 25.8 (1,0,1)
31.81 2.8136 69.9 (1,0,2)
32.30 2.7719 58.1 (1,1,3)
34.23 2.6198 36.1 (1,1,-2)
36.26 2.4772 95.9 (1,0,-2)
36.85 2.4392 100.0 (2,1,1)
37.25 2.4139 41.8 (2,2,1)
38.22 2.3548 3.2 (2,1,0)
38.25 2.3531 5.8 (2,2,2)
38.86 2.3173 1.3 (2,1,2)
39.61 2.2752 29.2 (1,0,3)
42.22 2.1405 2.5 (1,1,4)
42.40 2.1321 14.5 (2,2,3)
42.70 2.1175 28.1 (2,1,-1)
43.87 2.0639 21.1 (2,1,3)
44.38 2.0411 2.8 (1,1,-3)
44.70 2.0275 23.5 (0,0,4)
44.85 2.0208 13.4 (2,2,-1)
45.17 2.0075 1.6 (1,0,-3)
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Energy Properties

Formation Energy/atom
-0.72479
eV/atom
Energy/atom
-8.01693
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.9648
eV/atom
Volume/atom
16.27
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.444
Element Family
5d-TM
Solute Fraction
0.556
Interstitial Fraction
0.444

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9650
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.0227
J/mol·K
Ω Parameter
0.2851
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.645%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2981
smaller = more stable mixing
VEC
4.778
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-56.686
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8783
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.514
Family
Hf-rich Multi-Component
Matrix Element
Hf · 0.444

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1079688
Reference Citation

The crystal structure and related material properties of Hf4CuSi4 were obtained from the Materials Project database (MP-ID: mp-1079688, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Hf4CuSi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18438197
_cell_length_b   5.18438197
_cell_length_c   8.61742311
_cell_angle_alpha   71.61546855
_cell_angle_beta   71.61546855
_cell_angle_gamma   42.20372171
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4CuSi4
_chemical_formula_sum   'Hf4 Cu1 Si4'
_cell_volume   146.43261798
_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  0.10819823  0.10819823  0.61999284  1.0
  Hf  Hf1  1  0.89180177  0.89180177  0.38000716  1.0
  Hf  Hf2  1  0.75427326  0.75427326  0.84214469  1.0
  Hf  Hf3  1  0.24572674  0.24572674  0.15785531  1.0
  Cu  Cu4  1  -0.00000000  -0.00000000  0.00000000  1.0
  Si  Si5  1  0.38561775  0.38561775  0.61348176  1.0
  Si  Si6  1  0.61438225  0.61438225  0.38651824  1.0
  Si  Si7  1  0.46253898  0.46253898  0.85102180  1.0
  Si  Si8  1  0.53746102  0.53746102  0.14897820  1.0
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