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Zr8Sc16As7P

High-Entropy Materials HEA

MP-ID: mp-3297277 · Space group: P1 (#1)

Basic Information

Formula
Zr8Sc16As7P
MP-ID
mp-3297277
Elements
4
Sites
32
Density
4.9931
g/cm³
Volume
666.64
ų
Cell a
11.0107
Å
Cell b
10.9989
Å
Cell c
5.5046
Å
α Angle
90.10
°
β Angle
90.05
°
γ Angle
89.99
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic 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
8.03 11.0107 3.9 (1,0,0)
8.04 10.9989 3.4 (0,1,0)
11.37 7.7822 42.2 (1,1,0)
11.37 7.7809 34.3 (1,-1,0)
16.10 5.5053 11.9 (2,0,0)
16.12 5.4994 25.2 (0,2,0)
18.01 4.9253 1.7 (1,0,-1)
18.03 4.9190 3.3 (0,1,1)
19.74 4.4980 2.5 (1,1,-1)
19.75 4.4953 3.3 (1,-1,1)
19.76 4.4923 4.7 (1,-1,-1)
19.77 4.4900 1.6 (1,1,1)
22.84 3.8942 22.9 (2,0,-1)
22.84 3.8941 22.5 (0,2,-1)
22.85 3.8911 12.0 (2,2,0)
22.86 3.8910 25.3 (2,0,1)
22.86 3.8904 8.3 (2,-2,0)
22.88 3.8870 25.9 (0,2,1)
24.23 3.6726 2.6 (2,1,-1)
24.24 3.6721 13.8 (1,2,-1)
24.25 3.6704 4.6 (1,-2,1)
24.25 3.6696 14.6 (2,-1,1)
24.26 3.6693 5.9 (2,-1,-1)
24.27 3.6669 5.9 (2,1,1)
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Energy Properties

Formation Energy/atom
-0.85672
eV/atom
Energy/atom
-15.74200
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.7420
eV/atom
Volume/atom
20.83
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
2.8708
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.004310
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.031

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1339
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.4274
J/mol·K
Ω Parameter
1.2765
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.615%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3602
smaller = more stable mixing
VEC
3.313
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.461
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8179
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297277
Reference Citation

The crystal structure and related material properties of Zr8Sc16As7P were obtained from the Materials Project database (MP-ID: mp-3297277, 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_Zr8Sc16As7P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.01066910
_cell_length_b   10.99888196
_cell_length_c   5.50462629
_cell_angle_alpha   90.10464273
_cell_angle_beta   90.04781447
_cell_angle_gamma   89.98985050
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr8Sc16As7P
_chemical_formula_sum   'Zr8 Sc16 As7 P1'
_cell_volume   666.63668662
_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  0.89583813  0.41970742  0.03864953  1.0
  Zr  Zr1  1  0.92120397  0.60830392  0.54089363  1.0
  Zr  Zr2  1  0.07959751  0.39600417  0.53460629  1.0
  Zr  Zr3  1  0.10459850  0.58277622  0.02981861  1.0
  Zr  Zr4  1  0.60498694  0.08003613  0.46406376  1.0
  Zr  Zr5  1  0.57962577  0.89546488  0.96428254  1.0
  Zr  Zr6  1  0.41984407  0.10495144  0.96343502  1.0
  Zr  Zr7  1  0.39504586  0.91956142  0.46295309  1.0
  Sc  Sc8  1  0.03191029  0.85823765  0.28239009  1.0
  Sc  Sc9  1  0.35934981  0.46886404  0.78208260  1.0
  Sc  Sc10  1  0.64058865  0.53245502  0.78420996  1.0
  Sc  Sc11  1  0.96862659  0.14035374  0.28429571  1.0
  Sc  Sc12  1  0.46753816  0.64078983  0.21722142  1.0
  Sc  Sc13  1  0.13935904  0.02691994  0.71740274  1.0
  Sc  Sc14  1  0.86288101  0.96431184  0.71795291  1.0
  Sc  Sc15  1  0.53151984  0.36007349  0.21709423  1.0
  Sc  Sc16  1  0.28320386  0.82556624  0.98017587  1.0
  Sc  Sc17  1  0.32578429  0.21390516  0.48254161  1.0
  Sc  Sc18  1  0.67353569  0.78621160  0.48172675  1.0
  Sc  Sc19  1  0.71404812  0.17253462  0.97999919  1.0
  Sc  Sc20  1  0.21114078  0.67482133  0.52196135  1.0
  Sc  Sc21  1  0.17339073  0.28603945  0.01649404  1.0
  Sc  Sc22  1  0.82976389  0.71424566  0.01669855  1.0
  Sc  Sc23  1  0.78647109  0.32788168  0.51910931  1.0
  As  As24  1  0.54363494  0.29751564  0.71161196  1.0
  As  As25  1  0.79752307  0.95622093  0.21132662  1.0
  As  As26  1  0.20250509  0.04330673  0.21121731  1.0
  As  As27  1  0.45610374  0.70303065  0.71151408  1.0
  As  As28  1  0.95662909  0.20211453  0.78822409  1.0
  As  As29  1  0.70352043  0.54485828  0.28935710  1.0
  As  As30  1  0.29641873  0.45751711  0.28740453  1.0
  P  P31  1  0.04381332  0.79542022  0.78928852  1.0
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