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Hf2ZrAsP

High-Entropy Materials HEA

MP-ID: mp-3291651 · Space group: Pnma (#62)

Basic Information

Formula
Hf2ZrAsP
MP-ID
mp-3291651
Elements
4
Sites
20
Density
9.7859
g/cm³
Volume
376.09
ų
Cell a
3.7253
Å
Cell b
9.8716
Å
Cell c
10.2270
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
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
12.46 7.1026 13.7 (0,1,1)
17.34 5.1135 21.7 (0,0,2)
19.55 4.5405 33.5 (0,1,2)
19.97 4.4452 1.6 (0,2,1)
25.08 3.5513 8.0 (0,2,2)
25.56 3.4854 6.4 (1,1,0)
27.03 3.2990 35.4 (1,1,1)
27.68 3.2223 1.7 (0,1,3)
28.50 3.1324 9.8 (0,3,1)
29.67 3.0110 17.7 (1,0,2)
31.05 2.8800 95.1 (1,1,2)
31.90 2.8050 67.4 (0,2,3)
32.35 2.7671 9.4 (0,3,2)
34.91 2.5705 88.3 (1,2,2)
36.30 2.4751 28.5 (0,1,4)
36.43 2.4662 100.0 (1,3,0)
36.88 2.4371 55.1 (1,1,3)
37.49 2.3991 56.1 (0,4,1)
37.51 2.3975 55.8 (1,3,1)
39.70 2.2703 29.2 (0,2,4)
40.25 2.2408 57.5 (1,2,3)
40.59 2.2226 29.7 (0,4,2)
40.61 2.2214 1.6 (1,3,2)
43.92 2.0616 31.1 (1,1,4)
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Energy Properties

Formation Energy/atom
-1.21193
eV/atom
Energy/atom
-28.56438
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.5644
eV/atom
Volume/atom
18.80
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0187
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.400
Element Family
5d-TM
Solute Fraction
0.600
Interstitial Fraction
0.200

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3322
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0757
J/mol·K
Ω Parameter
0.6674
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.359%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4288
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-28.371
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291651
Reference Citation

The crystal structure and related material properties of Hf2ZrAsP were obtained from the Materials Project database (MP-ID: mp-3291651, 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_Hf2ZrAsP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72527815
_cell_length_b   9.87162971
_cell_length_c   10.22702468
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZrAsP
_chemical_formula_sum   'Hf8 Zr4 As4 P4'
_cell_volume   376.09439862
_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  0.75000000  0.06809387  0.61669344  1.0
  Hf  Hf1  1  0.75000000  0.43190613  0.11669344  1.0
  Hf  Hf2  1  0.25000000  0.93190613  0.38330656  1.0
  Hf  Hf3  1  0.25000000  0.56809387  0.88330656  1.0
  Hf  Hf4  1  0.25000000  0.29405306  0.71746921  1.0
  Hf  Hf5  1  0.25000000  0.20594694  0.21746921  1.0
  Hf  Hf6  1  0.75000000  0.70594694  0.28253079  1.0
  Hf  Hf7  1  0.75000000  0.79405306  0.78253079  1.0
  Zr  Zr8  1  0.25000000  0.63165531  0.54428469  1.0
  Zr  Zr9  1  0.25000000  0.86834469  0.04428469  1.0
  Zr  Zr10  1  0.75000000  0.36834469  0.45571531  1.0
  Zr  Zr11  1  0.75000000  0.13165531  0.95571531  1.0
  As  As12  1  0.75000000  0.50067374  0.69839552  1.0
  As  As13  1  0.75000000  0.99932626  0.19839552  1.0
  As  As14  1  0.25000000  0.49932626  0.30160448  1.0
  As  As15  1  0.25000000  0.00067374  0.80160448  1.0
  P  P16  1  0.25000000  0.17745254  0.47461998  1.0
  P  P17  1  0.25000000  0.32254746  0.97461998  1.0
  P  P18  1  0.75000000  0.82254746  0.52538002  1.0
  P  P19  1  0.75000000  0.67745254  0.02538002  1.0
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