Navigation

HEAS Data Platform · Materials Science Database

Zr3Al3Ni3H2

High-Entropy Materials HEA

MP-ID: mp-1095560 · Space group: P-62m (#189)

Basic Information

Formula
Zr3Al3Ni3H2
MP-ID
mp-1095560
Elements
4
Sites
11
Density
6.0247
g/cm³
Volume
146.83
ų
Cell a
6.7570
Å
Cell b
6.7570
Å
Cell c
3.7134
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
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
15.14 5.8517 6.1 (1,0,-1,0)
23.96 3.7134 10.7 (0,0,0,1)
26.38 3.3785 29.5 (2,-1,-1,0)
28.47 3.1354 3.5 (1,0,-1,1)
30.55 2.9259 17.2 (2,0,-2,0)
35.94 2.4990 100.0 (2,-1,-1,1)
39.20 2.2982 96.3 (2,0,-2,1)
40.80 2.2117 29.5 (3,-1,-2,0)
46.56 1.9506 34.9 (3,0,-3,0)
47.87 1.9002 23.7 (3,-1,-2,1)
49.07 1.8567 25.0 (0,0,0,2)
54.31 1.6893 5.0 (4,-2,-2,0)
54.31 1.6893 2.5 (2,2,-4,0)
56.56 1.6272 6.6 (2,-1,-1,2)
56.72 1.6230 10.9 (4,-1,-3,0)
56.72 1.6230 5.4 (3,1,-4,0)
58.91 1.5677 1.7 (2,-2,0,2)
58.91 1.5677 3.4 (2,0,-2,2)
60.18 1.5376 2.9 (4,-2,-2,1)
62.45 1.4871 13.7 (4,-1,-3,1)
62.45 1.4871 6.9 (3,1,-4,1)
65.66 1.4221 4.6 (3,-2,-1,2)
65.66 1.4221 9.3 (3,-1,-2,2)
69.95 1.3448 19.1 (3,0,-3,2)
Get direct link

Energy Properties

Formation Energy/atom
-0.64722
eV/atom
Energy/atom
-6.19364
eV/atom
Energy above Hull
0.0064
eV/atom
Uncorrected Energy
-6.1611
eV/atom
Volume/atom
13.35
ų
c/a Ratio
0.5496

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0141
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000100
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.273
Element Family
4d-TM
Solute Fraction
0.727
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3730
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.4152
J/mol·K
Ω Parameter
0.4366
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
38.983%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3107
smaller = more stable mixing
VEC
4.818
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-34.215
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9904
SS Former
0
Phase Tendency
AM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1095560
Reference Citation

The crystal structure and related material properties of Zr3Al3Ni3H2 were obtained from the Materials Project database (MP-ID: mp-1095560, 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_Zr3Al3Ni3H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75698058
_cell_length_b   6.75698058
_cell_length_c   3.71337400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000566
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Al3Ni3H2
_chemical_formula_sum   'Zr3 Al3 Ni3 H2'
_cell_volume   146.82656561
_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
  Zr  Zr0  1  0.40607200  0.40607200  0.50000000  1.0
  Zr  Zr1  1  0.59392800  0.00000000  0.50000000  1.0
  Zr  Zr2  1  0.00000000  0.59392800  0.50000000  1.0
  Al  Al3  1  0.75298800  0.75298800  0.00000000  1.0
  Al  Al4  1  0.24701200  0.00000000  0.00000000  1.0
  Al  Al5  1  0.00000000  0.24701200  0.00000000  1.0
  Ni  Ni6  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni7  1  0.66666700  0.33333300  0.00000000  1.0
  Ni  Ni8  1  0.33333300  0.66666700  0.00000000  1.0
  H  H9  1  0.33333300  0.66666700  0.50000000  1.0
  H  H10  1  0.66666700  0.33333300  0.50000000  1.0
Get direct link