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Sc2(NiP)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3297246 · Space group: Pnma (#62)

Basic Information

Formula
Sc2(NiP)3
MP-ID
mp-3297246
Elements
3
Sites
32
Density
5.3789
g/cm³
Volume
443.21
ų
Cell a
3.6461
Å
Cell b
9.9709
Å
Cell c
12.1913
Å
α Angle
90.01
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
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
11.46 7.7186 32.0 (0,1,-1)
11.47 7.7179 32.2 (0,1,1)
14.53 6.0956 10.0 (0,0,2)
17.05 5.2010 5.1 (0,1,-2)
17.05 5.2005 5.1 (0,1,2)
17.79 4.9854 13.0 (0,2,0)
19.23 4.6147 20.4 (0,2,-1)
19.24 4.6144 20.5 (0,2,1)
23.05 3.8593 4.8 (0,2,-2)
23.05 3.8589 4.9 (0,2,2)
23.64 3.7633 5.1 (0,1,-3)
23.64 3.7631 5.1 (0,1,3)
26.02 3.4243 2.8 (1,1,0)
27.05 3.2968 9.7 (1,1,-1)
27.05 3.2967 9.6 (1,1,1)
28.33 3.1500 4.0 (0,2,-3)
28.33 3.1497 3.9 (0,2,3)
28.53 3.1290 23.5 (1,0,2)
29.30 3.0478 10.8 (0,0,4)
29.93 2.9855 1.5 (1,1,-2)
29.93 2.9854 1.5 (1,1,2)
31.27 2.8609 32.0 (1,2,-1)
31.27 2.8608 32.0 (1,2,1)
34.24 2.6186 13.0 (1,1,-3)
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Energy Properties

Formation Energy/atom
-1.13796
eV/atom
Energy/atom
-11.85650
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.8565
eV/atom
Volume/atom
13.85
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
0.0008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.375
Element Family
3d-TM
Solute Fraction
0.625
Interstitial Fraction
0.375

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0822
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9974
J/mol·K
Ω Parameter
0.1754
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.912%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3224
smaller = more stable mixing
VEC
6.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-62.614
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9851
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.615
Family
Ni-rich Multi-Component
Matrix Element
Ni · 0.375

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297246
Reference Citation

The crystal structure and related material properties of Sc2(NiP)3 were obtained from the Materials Project database (MP-ID: mp-3297246, 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_Sc2(NiP)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64606884
_cell_length_b   9.97087674
_cell_length_c   12.19125135
_cell_angle_alpha   90.00543057
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2(NiP)3
_chemical_formula_sum   'Sc8 Ni12 P12'
_cell_volume   443.20688178
_cell_formula_units_Z   4
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  0.25000000  0.07159741  0.21314562  1.0
  Sc  Sc1  1  0.75000000  0.92835003  0.78692305  1.0
  Sc  Sc2  1  0.75000000  0.57170233  0.28684275  1.0
  Sc  Sc3  1  0.25000000  0.42823583  0.71309112  1.0
  Sc  Sc4  1  0.25000000  0.15857589  0.49708057  1.0
  Sc  Sc5  1  0.75000000  0.84144906  0.50286207  1.0
  Sc  Sc6  1  0.75000000  0.65867002  0.00297677  1.0
  Sc  Sc7  1  0.25000000  0.34136243  0.99708424  1.0
  Ni  Ni8  1  0.25000000  0.72484021  0.66503347  1.0
  Ni  Ni9  1  0.75000000  0.27504741  0.33475684  1.0
  Ni  Ni10  1  0.75000000  0.22480950  0.83499343  1.0
  Ni  Ni11  1  0.25000000  0.77509059  0.16521660  1.0
  Ni  Ni12  1  0.25000000  0.36520775  0.21809202  1.0
  Ni  Ni13  1  0.75000000  0.63473364  0.78189473  1.0
  Ni  Ni14  1  0.75000000  0.86528407  0.28182691  1.0
  Ni  Ni15  1  0.25000000  0.13466017  0.71819341  1.0
  Ni  Ni16  1  0.25000000  0.59390443  0.48069820  1.0
  Ni  Ni17  1  0.75000000  0.40631325  0.51871197  1.0
  Ni  Ni18  1  0.75000000  0.09371873  0.01904047  1.0
  Ni  Ni19  1  0.25000000  0.90647132  0.98152291  1.0
  P  P20  1  0.25000000  0.94401622  0.62647551  1.0
  P  P21  1  0.75000000  0.05595581  0.37344895  1.0
  P  P22  1  0.75000000  0.44402364  0.87354409  1.0
  P  P23  1  0.25000000  0.55595310  0.12653702  1.0
  P  P24  1  0.25000000  0.39709540  0.39768269  1.0
  P  P25  1  0.75000000  0.60288040  0.60219326  1.0
  P  P26  1  0.75000000  0.89714245  0.10231916  1.0
  P  P27  1  0.25000000  0.10282673  0.89782364  1.0
  P  P28  1  0.25000000  0.76355489  0.35358080  1.0
  P  P29  1  0.75000000  0.23648444  0.64629548  1.0
  P  P30  1  0.75000000  0.26338423  0.14632472  1.0
  P  P31  1  0.25000000  0.73665562  0.85378654  1.0
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