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HfCuSiAs

High-Entropy Materials HEA

MP-ID: mp-1079332 · Space group: P4/nmm (#129)

Basic Information

Formula
HfCuSiAs
MP-ID
mp-1079332
Elements
4
Sites
8
Density
8.9637
g/cm³
Volume
127.84
ų
Cell a
3.6546
Å
Cell b
3.6546
Å
Cell c
9.5715
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.24 9.5715 11.4 (0,0,1)
18.54 4.7857 22.4 (0,0,2)
26.10 3.4142 31.8 (1,0,1)
27.97 3.1905 2.3 (0,0,3)
30.78 2.9046 31.2 (1,0,2)
34.71 2.5842 17.8 (1,1,0)
36.00 2.4949 2.3 (1,1,1)
37.42 2.4035 19.5 (1,0,3)
37.59 2.3929 13.7 (0,0,4)
39.64 2.2739 100.0 (1,1,2)
45.30 2.0019 27.4 (1,0,4)
49.91 1.8273 32.4 (2,0,0)
53.69 1.7071 6.1 (2,0,2)
54.08 1.6958 8.9 (1,0,5)
57.18 1.6111 7.7 (2,1,1)
58.18 1.5857 1.2 (2,0,3)
59.79 1.5467 9.4 (2,1,2)
60.16 1.5382 4.2 (1,1,5)
63.65 1.4620 10.3 (1,0,6)
64.01 1.4546 8.3 (2,1,3)
64.12 1.4523 11.1 (2,0,4)
68.64 1.3674 2.0 (0,0,7)
69.21 1.3574 2.1 (1,1,6)
69.67 1.3496 15.2 (2,1,4)
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Energy Properties

Formation Energy/atom
-0.53555
eV/atom
Energy/atom
-6.57351
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.5735
eV/atom
Volume/atom
15.98
ų
c/a Ratio
2.6190

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0007
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.250
Element Family
5d-TM
Solute Fraction
0.750
Interstitial Fraction
0.250

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3863
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.5257
J/mol·K
Ω Parameter
0.7155
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.563%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3212
smaller = more stable mixing
VEC
5.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.743
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1079332
Reference Citation

The crystal structure and related material properties of HfCuSiAs were obtained from the Materials Project database (MP-ID: mp-1079332, 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_HfCuSiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65462900
_cell_length_b   3.65462900
_cell_length_c   9.57147300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCuSiAs
_chemical_formula_sum   'Hf2 Cu2 Si2 As2'
_cell_volume   127.83959048
_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  0.00000000  0.50000000  0.78002100  1.0
  Hf  Hf1  1  0.50000000  0.00000000  0.21997900  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu3  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si4  1  0.50000000  0.50000000  0.00000000  1.0
  Si  Si5  1  0.00000000  0.00000000  0.00000000  1.0
  As  As6  1  0.00000000  0.50000000  0.31851000  1.0
  As  As7  1  0.50000000  0.00000000  0.68149000  1.0
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