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Sc2PaCo2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3253577 · Space group: Immm (#71)

Basic Information

Formula
Sc2PaCo2
MP-ID
mp-3253577
Elements
3
Sites
5
Density
7.9987
g/cm³
Volume
91.10
ų
Cell a
5.6172
Å
Cell b
5.6172
Å
Cell c
5.6172
Å
α Angle
143.84
°
β Angle
117.25
°
γ Angle
74.61
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.13 4.8937 39.4 (1,0,0)
18.13 4.8937 39.4 (0,1,-1)
19.87 4.4680 100.0 (1,1,-1)
27.46 3.2477 9.9 (0,1,0)
27.46 3.2477 9.9 (1,0,-1)
29.84 2.9945 25.2 (1,-1,0)
30.57 2.9244 18.4 (1,-1,1)
33.77 2.6543 25.7 (2,1,-1)
33.77 2.6543 25.7 (1,2,-2)
36.11 2.4875 88.4 (1,1,0)
36.11 2.4875 29.5 (1,1,-2)
40.37 2.2340 27.1 (2,2,-2)
41.56 2.1732 51.7 (1,0,1)
41.56 2.1732 51.7 (1,-2,1)
47.75 1.9048 10.0 (2,-1,1)
47.75 1.9048 10.0 (1,-2,2)
51.00 1.7906 6.5 (2,2,-1)
51.00 1.7906 13.0 (3,1,-2)
51.00 1.7906 6.5 (2,2,-3)
51.01 1.7905 14.3 (2,1,0)
51.01 1.7905 7.2 (0,3,-2)
51.01 1.7905 7.2 (1,2,-3)
51.48 1.7753 1.8 (3,1,-1)
51.48 1.7753 1.8 (1,3,-3)
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Energy Properties

Formation Energy/atom
-0.27197
eV/atom
Energy/atom
-25.49626
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.4963
eV/atom
Volume/atom
18.22
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0021
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.6512
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.633%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2375
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-24.258
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.441
Family
Sc-rich Multi-Component
Matrix Element
Sc · 0.400

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3253577
Reference Citation

The crystal structure and related material properties of Sc2PaCo2 were obtained from the Materials Project database (MP-ID: mp-3253577, 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_Sc2PaCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61718781
_cell_length_b   5.61718620
_cell_length_c   5.61718588
_cell_angle_alpha   143.84436737
_cell_angle_beta   117.25385830
_cell_angle_gamma   74.61217323
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2PaCo2
_chemical_formula_sum   'Sc2 Pa1 Co2'
_cell_volume   91.09861959
_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
  Sc  Sc0  1  0.30780111  0.80780111  0.50000000  1.0
  Sc  Sc1  1  0.69219889  0.19219889  0.50000000  1.0
  Pa  Pa2  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co3  1  0.28858675  0.50000000  0.78858675  1.0
  Co  Co4  1  0.71141325  0.50000000  0.21141325  1.0
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