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PaAl10CrFe

High-Entropy Materials HEA

MP-ID: mp-3283883 · Space group: C2/c (#15)

Basic Information

Formula
PaAl10CrFe
MP-ID
mp-3283883
Elements
4
Sites
26
Density
4.9463
g/cm³
Volume
408.69
ų
Cell a
6.7701
Å
Cell b
6.7701
Å
Cell c
9.0012
Å
α Angle
89.93
°
β Angle
89.93
°
γ Angle
97.86
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
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
13.20 6.7066 100.0 (1,0,0)
16.47 5.3814 51.8 (1,0,1)
16.49 5.3745 66.4 (1,0,-1)
17.37 5.1040 15.8 (1,-1,0)
19.73 4.5006 12.3 (0,0,2)
19.96 4.4479 10.6 (1,1,0)
20.00 4.4399 76.4 (1,-1,1)
23.79 3.7394 34.5 (1,0,2)
23.82 3.7348 33.9 (1,0,-2)
26.40 3.3757 3.7 (1,-1,2)
26.58 3.3533 2.7 (2,0,0)
28.08 3.1781 20.8 (2,-1,0)
28.18 3.1664 36.8 (1,1,2)
28.23 3.1608 35.7 (1,1,-2)
28.39 3.1437 48.0 (2,0,1)
28.42 3.1409 48.5 (2,0,-1)
29.81 2.9974 20.4 (2,-1,1)
29.82 2.9962 19.6 (2,-1,-1)
31.42 2.8476 25.6 (2,1,0)
32.68 2.7402 18.5 (1,0,3)
32.71 2.7374 16.7 (1,0,-3)
32.98 2.7163 10.4 (1,2,1)
32.98 2.7163 10.4 (2,1,1)
33.01 2.7136 19.3 (2,1,-1)
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Energy Properties

Formation Energy/atom
-0.22969
eV/atom
Energy/atom
-13.58844
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.5884
eV/atom
Volume/atom
15.72
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.8675
μB
Mag. Ordering
FiM
Mag. Sites
6
Magnetization/Volume
0.004570
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.769
Element Family
PostTransition-Noble
Solute Fraction
0.231
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7937
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.5991
J/mol·K
Ω Parameter
1.5416
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.389%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.0685
smaller = more stable mixing
VEC
3.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.994
kJ/mol; negative = exothermic mixing
Entropy Norm
0.5726
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3283883
Reference Citation

The crystal structure and related material properties of PaAl10CrFe were obtained from the Materials Project database (MP-ID: mp-3283883, 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_PaAl10CrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77012991
_cell_length_b   6.77013115
_cell_length_c   9.00123457
_cell_angle_alpha   89.93293673
_cell_angle_beta   89.93293987
_cell_angle_gamma   97.85827915
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaAl10CrFe
_chemical_formula_sum   'Pa2 Al20 Cr2 Fe2'
_cell_volume   408.69362916
_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
  Pa  Pa0  1  0.87423549  0.12576451  0.75000000  1.0
  Pa  Pa1  1  0.12576451  0.87423549  0.25000000  1.0
  Al  Al2  1  0.62314688  0.37412486  0.54978804  1.0
  Al  Al3  1  0.37685312  0.62587514  0.45021196  1.0
  Al  Al4  1  0.37412486  0.62314688  0.04978804  1.0
  Al  Al5  1  0.62587514  0.37685312  0.95021196  1.0
  Al  Al6  1  0.23039180  0.22532311  0.49891509  1.0
  Al  Al7  1  0.76960820  0.77467689  0.50108491  1.0
  Al  Al8  1  0.77467689  0.76960820  0.00108491  1.0
  Al  Al9  1  0.22532311  0.23039180  0.99891509  1.0
  Al  Al10  1  0.84571049  0.16050426  0.09873744  1.0
  Al  Al11  1  0.15428951  0.83949574  0.90126256  1.0
  Al  Al12  1  0.16050426  0.84571049  0.59873744  1.0
  Al  Al13  1  0.83949574  0.15428951  0.40126256  1.0
  Al  Al14  1  0.86494716  0.59299238  0.75195420  1.0
  Al  Al15  1  0.13505284  0.40700762  0.24804580  1.0
  Al  Al16  1  0.40700762  0.13505284  0.74804580  1.0
  Al  Al17  1  0.59299238  0.86494716  0.25195420  1.0
  Al  Al18  1  0.22023583  0.47891125  0.75105842  1.0
  Al  Al19  1  0.77976417  0.52108875  0.24894158  1.0
  Al  Al20  1  0.52108875  0.77976417  0.74894158  1.0
  Al  Al21  1  0.47891125  0.22023583  0.25105842  1.0
  Cr  Cr22  1  0.00000000  0.50000000  0.50000000  1.0
  Cr  Cr23  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe24  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe25  1  0.50000000  0.00000000  0.50000000  1.0
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