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Hf3ZrAl7Mo

High-Entropy Materials HEA

MP-ID: mp-3291433 · Space group: P3m1 (#156)

Basic Information

Formula
Hf3ZrAl7Mo
MP-ID
mp-3291433
Elements
4
Sites
12
Density
7.2665
g/cm³
Volume
208.30
ų
Cell a
5.2688
Å
Cell b
5.2688
Å
Cell c
8.6642
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P3m1
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.21 8.6642 21.5 (0,0,0,1)
19.45 4.5629 22.8 (1,0,-1,0)
20.50 4.3321 39.8 (0,0,0,2)
22.02 4.0373 30.6 (1,0,-1,1)
28.41 3.1417 15.6 (1,0,-1,2)
34.03 2.6344 92.2 (2,-1,-1,0)
35.62 2.5205 6.8 (2,-1,-1,1)
36.83 2.4403 89.4 (1,0,-1,3)
39.50 2.2815 9.8 (2,0,-2,0)
40.06 2.2509 100.0 (2,-1,-1,2)
40.90 2.2062 18.2 (2,0,-2,1)
40.90 2.2062 9.1 (2,-2,0,1)
41.70 2.1661 4.5 (0,0,0,4)
44.90 2.0186 1.4 (2,0,-2,2)
46.40 1.9568 3.8 (1,0,-1,4)
46.67 1.9463 1.2 (2,-1,-1,3)
51.01 1.7903 15.7 (2,0,-2,3)
53.10 1.7246 3.2 (3,-1,-2,0)
54.23 1.6914 6.1 (3,-1,-2,1)
54.87 1.6731 1.5 (2,-1,-1,4)
56.83 1.6200 20.7 (1,0,-1,5)
57.52 1.6023 1.7 (2,1,-3,2)
57.52 1.6023 3.4 (3,-1,-2,2)
60.91 1.5210 17.2 (3,0,-3,0)
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Energy Properties

Formation Energy/atom
-0.51811
eV/atom
Energy/atom
-19.80150
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.8015
eV/atom
Volume/atom
17.36
ų
c/a Ratio
1.6444

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0261
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000130
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.583
Element Family
PostTransition-Noble
Solute Fraction
0.417
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0751
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9387
J/mol·K
Ω Parameter
0.4242
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.384%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2297
smaller = more stable mixing
VEC
3.583
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-33.498
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7755
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291433
Reference Citation

The crystal structure and related material properties of Hf3ZrAl7Mo were obtained from the Materials Project database (MP-ID: mp-3291433, 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_Hf3ZrAl7Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26878000
_cell_length_b   5.26877996
_cell_length_c   8.66423555
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999411
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3ZrAl7Mo
_chemical_formula_sum   'Hf3 Zr1 Al7 Mo1'
_cell_volume   208.29605030
_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  0.66666700  0.33333300  0.93551853  1.0
  Hf  Hf1  1  0.66666700  0.33333300  0.55218303  1.0
  Hf  Hf2  1  0.33333300  0.66666700  0.06413124  1.0
  Zr  Zr3  1  0.33333300  0.66666700  0.44879690  1.0
  Al  Al4  1  0.16963121  0.33926443  0.75351477  1.0
  Al  Al5  1  0.83023485  0.16976515  0.24634679  1.0
  Al  Al6  1  0.33953130  0.16976515  0.24634679  1.0
  Al  Al7  1  0.66073557  0.83036879  0.75351477  1.0
  Al  Al8  1  0.00000000  0.00000000  0.50028812  1.0
  Al  Al9  1  0.83023485  0.66046870  0.24634679  1.0
  Al  Al10  1  0.16963121  0.83036879  0.75351477  1.0
  Mo  Mo11  1  0.00000000  0.00000000  0.99949751  1.0
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