Navigation

HEAS Data Platform · Materials Science Database

PrTa2(Nb2Sn3)2

High-Entropy Materials HEA

MP-ID: mp-3246017 · Space group: Cmm2 (#35)

Basic Information

Formula
PrTa2(Nb2Sn3)2
MP-ID
mp-3246017
Elements
4
Sites
13
Density
9.3484
g/cm³
Volume
281.84
ų
Cell a
5.8063
Å
Cell b
5.8010
Å
Cell c
9.6593
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.97
°
Space Group
Cmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic 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
9.16 9.6593 22.5 (0,0,0,1)
17.63 5.0299 9.9 (1,0,-1,0)
17.65 5.0253 1.2 (1,-1,0,0)
18.37 4.8297 12.3 (0,0,0,2)
19.90 4.4613 8.5 (1,0,-1,1)
25.57 3.4837 2.7 (1,0,-1,2)
27.71 3.2198 12.8 (0,0,0,3)
30.80 2.9031 25.3 (1,1,-2,0)
30.80 2.9031 25.3 (2,-1,-1,0)
30.83 2.9005 14.5 (1,-2,1,0)
32.22 2.7780 2.7 (1,-2,1,1)
33.03 2.7118 16.1 (1,0,-1,3)
33.04 2.7111 26.6 (1,-1,0,3)
35.70 2.5149 29.2 (2,0,-2,0)
35.73 2.5127 57.2 (2,-2,0,0)
36.10 2.4882 68.6 (2,-1,-1,2)
36.12 2.4865 52.6 (1,-2,1,2)
36.93 2.4338 1.9 (2,0,-2,1)
36.97 2.4317 3.8 (2,-2,0,1)
37.23 2.4148 53.1 (0,0,0,4)
40.44 2.2306 49.3 (2,0,-2,2)
40.47 2.2290 100.0 (2,-2,0,2)
41.48 2.1769 15.7 (1,0,-1,4)
41.49 2.1766 15.3 (1,-1,0,4)
Get direct link

Energy Properties

Formation Energy/atom
-0.32001
eV/atom
Energy/atom
-29.08932
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.0893
eV/atom
Volume/atom
21.68
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
0.0000
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
Sn · 0.462
Element Family
PostTransition-Noble
Solute Fraction
0.538
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2048
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0167
J/mol·K
Ω Parameter
1.2964
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.621%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2554
smaller = more stable mixing
VEC
4.385
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
12.968
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8691
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3246017
Reference Citation

The crystal structure and related material properties of PrTa2(Nb2Sn3)2 were obtained from the Materials Project database (MP-ID: mp-3246017, 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_PrTa2(Nb2Sn3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.80624723
_cell_length_b   5.80100180
_cell_length_c   9.65931290
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.97011368
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrTa2(Nb2Sn3)2
_chemical_formula_sum   'Pr1 Ta2 Nb4 Sn6'
_cell_volume   281.84225252
_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
  Pr  Pr0  1  0.00000000  0.00000000  0.99918858  1.0
  Ta  Ta1  1  0.50000000  0.50000000  0.74971900  1.0
  Ta  Ta2  1  0.50000000  0.00000000  0.74971900  1.0
  Nb  Nb3  1  0.00000000  0.50000000  0.74965184  1.0
  Nb  Nb4  1  0.00000000  0.50000000  0.25113785  1.0
  Nb  Nb5  1  0.50000000  0.50000000  0.25086979  1.0
  Nb  Nb6  1  0.50000000  0.00000000  0.25086979  1.0
  Sn  Sn7  1  0.66507366  0.33253583  0.50060125  1.0
  Sn  Sn8  1  0.33492634  0.66746417  0.50060125  1.0
  Sn  Sn9  1  0.66625496  0.33312698  0.99974543  1.0
  Sn  Sn10  1  0.33374504  0.66687302  0.99974543  1.0
  Sn  Sn11  1  0.00000000  0.00000000  0.66929590  1.0
  Sn  Sn12  1  0.00000000  0.00000000  0.32885491  1.0
Get direct link