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Zr(Al2Fe)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1105077 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr(Al2Fe)4
MP-ID
mp-1105077
Elements
3
Sites
13
Density
4.8251
g/cm³
Volume
182.56
ų
Cell a
4.9867
Å
Cell b
6.5441
Å
Cell c
6.5441
Å
α Angle
81.65
°
β Angle
67.60
°
γ Angle
67.60
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
14.64 6.0505 17.9 (0,1,0)
20.62 4.3085 14.3 (1,0,0)
20.76 4.2783 30.5 (0,1,1)
29.42 3.0358 12.8 (1,0,-1)
29.42 3.0358 12.8 (1,2,0)
29.53 3.0252 33.0 (0,2,0)
33.11 2.7059 14.7 (0,2,1)
36.02 2.4934 1.6 (2,1,1)
36.28 2.4759 36.6 (1,-1,-1)
39.07 2.3053 3.2 (2,1,0)
41.94 2.1542 100.0 (2,0,0)
42.17 2.1429 61.5 (1,0,-2)
42.25 2.1392 73.3 (0,2,2)
44.95 2.0168 6.1 (0,3,0)
47.24 1.9241 44.9 (2,1,-1)
47.52 1.9133 22.8 (0,3,1)
49.72 1.8336 9.1 (2,0,-1)
54.70 1.6781 3.4 (0,3,2)
56.88 1.6187 7.4 (1,0,-3)
58.90 1.5681 2.7 (2,1,-2)
58.90 1.5681 2.7 (2,4,1)
60.75 1.5246 1.5 (3,1,0)
60.75 1.5246 1.5 (3,3,1)
61.05 1.5179 15.5 (2,0,-2)
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Energy Properties

Formation Energy/atom
-0.43027
eV/atom
Energy/atom
-5.99891
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.9989
eV/atom
Volume/atom
14.04
ų
c/a Ratio
1.3123

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.4377
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.024310
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.615
Element Family
PostTransition-Noble
Solute Fraction
0.385
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8587
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.1396
J/mol·K
Ω Parameter
0.4860
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.036%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1371
smaller = more stable mixing
VEC
4.615
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.030
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7817
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.756
Family
Al-based Alloy
Matrix Element
Al · 0.615

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1105077
Reference Citation

The crystal structure and related material properties of Zr(Al2Fe)4 were obtained from the Materials Project database (MP-ID: mp-1105077, 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_Zr(Al2Fe)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98673900
_cell_length_b   6.54408533
_cell_length_c   6.54408533
_cell_angle_alpha   81.65290875
_cell_angle_beta   67.60367484
_cell_angle_gamma   67.60367484
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr(Al2Fe)4
_chemical_formula_sum   'Zr1 Al8 Fe4'
_cell_volume   182.55535833
_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  0.00000000  0.00000000  0.00000000  1.0
  Al  Al1  1  0.00000000  0.33673600  0.66326400  1.0
  Al  Al2  1  0.00000000  0.66326400  0.33673600  1.0
  Al  Al3  1  0.66326400  0.33673600  0.33673600  1.0
  Al  Al4  1  0.33673600  0.66326400  0.66326400  1.0
  Al  Al5  1  0.50000000  0.78193500  0.21806500  1.0
  Al  Al6  1  0.50000000  0.21806500  0.78193500  1.0
  Al  Al7  1  0.71806500  0.78193500  0.78193500  1.0
  Al  Al8  1  0.28193500  0.21806500  0.21806500  1.0
  Fe  Fe9  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe10  1  0.50000000  0.00000000  0.50000000  1.0
  Fe  Fe11  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe12  1  0.00000000  0.50000000  0.00000000  1.0
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