U2Al20Fe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-604254 · Space group: I-42m (#121)

Materials Project API

Basic Information

Formula

U2Al20Fe

MP-ID

mp-604254

Elements

Sites

Density

4.4271

g/cm³

Volume

803.84

Å³

Cell a

10.2538

Cell b

10.2538

Cell c

10.2538

α Angle

103.99

β Angle

103.99

γ Angle

121.10

Space Group

I-42m

Point Group

-42m

Crystal System

Tetragonal

Bravais Lattice

Tetragonal I

Stability

Packing Fraction

0.7400

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.03	6.3137	5.7	(1,-1,1)
17.59	5.0413	16.4	(1,1,-1)
18.00	4.9270	100.0	(1,0,1)
19.89	4.4644	3.0	(0,0,2)
20.23	4.3899	9.4	(1,1,0)
22.26	3.9931	19.8	(1,-1,2)
22.57	3.9395	16.7	(2,0,0)
28.27	3.1568	2.4	(2,-2,2)
28.52	3.1302	12.4	(2,0,1)
30.02	2.9763	9.4	(0,0,3)
30.51	2.9304	21.3	(2,-1,2)
30.96	2.8881	20.9	(2,1,0)
31.69	2.8236	2.9	(1,-1,3)
33.49	2.6756	10.7	(3,-1,1)
35.01	2.5630	39.0	(1,1,2)
35.62	2.5207	10.4	(2,2,-2)
36.47	2.4635	15.9	(2,0,2)
36.68	2.4498	1.5	(1,0,3)
37.06	2.4258	4.8	(2,2,-1)
37.07	2.4249	3.8	(2,1,1)
38.45	2.3410	2.1	(3,1,-1)
39.46	2.2839	41.9	(2,-1,3)
39.82	2.2637	31.9	(3,0,1)
40.41	2.2322	1.4	(0,0,4)

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Energy Properties

Formation Energy/atom

-0.09388

eV/atom

Energy/atom

-4.70103

eV/atom

Energy above Hull

0.0197

eV/atom

Uncorrected Energy

-4.7010

eV/atom

Volume/atom

17.47

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.4406

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000550

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.870

Element Family

PostTransition-Noble

Solute Fraction

0.130

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4702

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.9095

J/mol·K

Ω Parameter

2.3800

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.805%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0812

smaller = more stable mixing

VEC

3.238

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.664

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4280

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.771

Family

Al-based Alloy

Matrix Element

Al · 0.870

Related Tasks

Related computation task IDs (2)

aaacajck aaacynfn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-604254

Reference Citation

The crystal structure and related material properties of U2Al20Fe were obtained from the Materials Project database (MP-ID: mp-604254, 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

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Raw CIF Data

# generated using pymatgen
data_U2Al20Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.25376588
_cell_length_b   10.25376588
_cell_length_c   10.25376588
_cell_angle_alpha   103.98832252
_cell_angle_beta   103.98832252
_cell_angle_gamma   121.10123140
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U2Al20Fe
_chemical_formula_sum   'U4 Al40 Fe2'
_cell_volume   803.83595439
_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
  U  U0  1  0.58588500  0.58588500  0.67507100  1.0
  U  U1  1  0.41411500  0.08918600  0.00000000  1.0
  U  U2  1  0.08918600  0.41411500  0.00000000  1.0
  U  U3  1  0.91081400  0.91081400  0.32492900  1.0
  Al  Al4  1  0.75074000  0.22509800  0.00000000  1.0
  Al  Al5  1  0.49316500  0.34638200  0.32592300  1.0
  Al  Al6  1  0.04233600  0.44903300  0.26986500  1.0
  Al  Al7  1  0.50000000  0.65274300  0.15274300  1.0
  Al  Al8  1  0.83275800  0.50683500  0.85321700  1.0
  Al  Al9  1  0.73584400  0.32305400  0.26820100  1.0
  Al  Al10  1  0.74318700  0.74318700  0.00000000  1.0
  Al  Al11  1  0.34638200  0.49316500  0.32592300  1.0
  Al  Al12  1  0.26415600  0.53235600  0.58721000  1.0
  Al  Al13  1  0.84895500  0.00000000  0.84895500  1.0
  Al  Al14  1  0.82083200  0.55096700  0.59330300  1.0
  Al  Al15  1  0.32305400  0.73584400  0.26820100  1.0
  Al  Al16  1  0.77247100  0.17916800  0.73013500  1.0
  Al  Al17  1  0.24926000  0.24926000  0.47435800  1.0
  Al  Al18  1  0.97954100  0.65361800  0.14678300  1.0
  Al  Al19  1  0.25681300  0.25681300  0.00000000  1.0
  Al  Al20  1  0.15104500  0.00000000  0.15104500  1.0
  Al  Al21  1  0.02045900  0.16724200  0.67407700  1.0
  Al  Al22  1  0.22509800  0.75074000  0.00000000  1.0
  Al  Al23  1  0.17916800  0.77247100  0.73013500  1.0
  Al  Al24  1  0.34725700  0.50000000  0.84725700  1.0
  Al  Al25  1  0.00000000  0.84895500  0.84895500  1.0
  Al  Al26  1  0.22752900  0.95766400  0.40669700  1.0
  Al  Al27  1  0.55096700  0.82083200  0.59330300  1.0
  Al  Al28  1  0.67694600  0.94514600  0.41279000  1.0
  Al  Al29  1  0.50683500  0.83275800  0.85321700  1.0
  Al  Al30  1  0.53235600  0.26415600  0.58721000  1.0
  Al  Al31  1  0.75000000  0.25000000  0.50000000  1.0
  Al  Al32  1  0.94514600  0.67694600  0.41279000  1.0
  Al  Al33  1  0.16724200  0.02045900  0.67407700  1.0
  Al  Al34  1  0.65274300  0.50000000  0.15274300  1.0
  Al  Al35  1  0.00000000  0.15104500  0.15104500  1.0
  Al  Al36  1  0.77490200  0.77490200  0.52564200  1.0
  Al  Al37  1  0.46764400  0.05485400  0.73179900  1.0
  Al  Al38  1  0.50000000  0.34725700  0.84725700  1.0
  Al  Al39  1  0.65361800  0.97954100  0.14678300  1.0
  Al  Al40  1  0.05485400  0.46764400  0.73179900  1.0
  Al  Al41  1  0.95766400  0.22752900  0.40669700  1.0
  Al  Al42  1  0.44903300  0.04233600  0.26986500  1.0
  Al  Al43  1  0.25000000  0.75000000  0.50000000  1.0
  Fe  Fe44  1  0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe45  1  0.50000000  0.00000000  0.50000000  1.0

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