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ZrSc(Nb5As4)2

High-Entropy Materials HEA

MP-ID: mp-3291971 · Space group: P2/m (#10)

Basic Information

Formula
ZrSc(Nb5As4)2
MP-ID
mp-3291971
Elements
4
Sites
20
Density
7.7447
g/cm³
Volume
356.91
ų
Cell a
10.0800
Å
Cell b
10.0584
Å
Cell c
3.5204
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
89.41
°
Space Group
P2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic 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
8.77 10.0794 3.5 (1,0,0)
8.79 10.0579 3.3 (0,1,0)
12.37 7.1565 17.0 (1,1,0)
12.50 7.0833 15.7 (1,-1,0)
19.62 4.5244 1.1 (2,1,0)
19.65 4.5186 1.1 (1,2,0)
24.88 3.5783 1.3 (2,2,0)
25.14 3.5416 1.6 (2,-2,0)
25.30 3.5204 2.7 (0,0,1)
26.53 3.3598 1.1 (3,0,0)
26.83 3.3228 2.1 (0,1,1)
27.91 3.1966 2.1 (3,1,0)
27.96 3.1911 3.9 (1,3,0)
28.09 3.1769 4.3 (3,-1,0)
28.14 3.1715 2.5 (1,-3,0)
32.22 2.7784 8.4 (2,1,1)
32.23 2.7771 32.3 (1,2,1)
32.32 2.7698 46.6 (2,-1,1)
32.34 2.7684 16.7 (1,-2,1)
35.63 2.5199 7.5 (4,0,0)
35.71 2.5145 6.6 (0,4,0)
35.78 2.5095 18.0 (2,2,1)
35.97 2.4968 17.7 (2,-2,1)
36.68 2.4503 5.9 (4,1,0)
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Energy Properties

Formation Energy/atom
-0.83044
eV/atom
Energy/atom
-20.78790
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.7879
eV/atom
Volume/atom
17.85
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
0.0010
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
Nb · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0127
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4193
J/mol·K
Ω Parameter
61.9465
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.566%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3138
smaller = more stable mixing
VEC
4.050
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.273
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7305
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291971
Reference Citation

The crystal structure and related material properties of ZrSc(Nb5As4)2 were obtained from the Materials Project database (MP-ID: mp-3291971, 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_ZrSc(Nb5As4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.07996817
_cell_length_b   10.05839368
_cell_length_c   3.52041463
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.41039072
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc(Nb5As4)2
_chemical_formula_sum   'Zr1 Sc1 Nb10 As8'
_cell_volume   356.90991458
_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  0.50000000  0.50000000  1.0
  Sc  Sc1  1  0.50000000  0.00000000  0.50000000  1.0
  Nb  Nb2  1  0.14311545  0.82161557  0.50000000  1.0
  Nb  Nb3  1  0.85688455  0.17838443  0.50000000  1.0
  Nb  Nb4  1  0.17963461  0.14462817  0.50000000  1.0
  Nb  Nb5  1  0.82036539  0.85537183  0.50000000  1.0
  Nb  Nb6  1  0.39529567  0.71627770  0.00000000  1.0
  Nb  Nb7  1  0.60470433  0.28372230  0.00000000  1.0
  Nb  Nb8  1  0.28132985  0.39584541  0.00000000  1.0
  Nb  Nb9  1  0.71867015  0.60415459  0.00000000  1.0
  Nb  Nb10  1  0.50000000  0.50000000  0.50000000  1.0
  Nb  Nb11  1  0.00000000  0.00000000  0.00000000  1.0
  As  As12  1  0.24790293  0.58821757  0.50000000  1.0
  As  As13  1  0.75209707  0.41178243  0.50000000  1.0
  As  As14  1  0.41292910  0.24712682  0.50000000  1.0
  As  As15  1  0.58707090  0.75287318  0.50000000  1.0
  As  As16  1  0.28303806  0.96507795  0.00000000  1.0
  As  As17  1  0.71696194  0.03492205  0.00000000  1.0
  As  As18  1  0.03229527  0.28311856  0.00000000  1.0
  As  As19  1  0.96770473  0.71688144  0.00000000  1.0
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