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ErTa2(Nb2Sn3)2

High-Entropy Materials HEA

MP-ID: mp-3247704 · Space group: Cmm2 (#35)

Basic Information

Formula
ErTa2(Nb2Sn3)2
MP-ID
mp-3247704
Elements
4
Sites
13
Density
9.6626
g/cm³
Volume
277.20
ų
Cell a
5.7724
Å
Cell b
5.7682
Å
Cell c
9.6111
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.98
°
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
9.20 9.6111 25.8 (0,0,0,1)
17.74 5.0002 8.1 (1,0,-1,0)
18.46 4.8055 11.7 (0,0,0,2)
20.02 4.4358 9.4 (1,0,-1,1)
20.03 4.4333 1.9 (1,-1,0,1)
25.71 3.4648 3.3 (1,0,-1,2)
27.85 3.2037 13.0 (0,0,0,3)
30.98 2.8862 55.6 (2,-1,-1,0)
31.01 2.8841 16.3 (1,-2,1,0)
32.41 2.7624 2.9 (1,-2,1,1)
33.21 2.6975 18.8 (1,0,-1,3)
33.22 2.6969 31.4 (1,-1,0,3)
35.92 2.5001 31.4 (2,0,-2,0)
35.95 2.4983 61.9 (2,-2,0,0)
36.31 2.4742 72.7 (2,-1,-1,2)
36.33 2.4729 55.5 (1,-2,1,2)
37.16 2.4196 2.1 (2,0,-2,1)
37.18 2.4179 4.3 (2,-2,0,1)
37.43 2.4028 59.0 (0,0,0,4)
40.68 2.2179 49.4 (2,0,-2,2)
40.70 2.2166 100.0 (2,-2,0,2)
41.71 2.1657 13.3 (1,0,-1,4)
41.71 2.1654 11.9 (1,-1,0,4)
42.14 2.1443 16.5 (2,-1,-1,3)
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Energy Properties

Formation Energy/atom
-0.30298
eV/atom
Energy/atom
-29.42009
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.4201
eV/atom
Volume/atom
21.32
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
0.0002
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
1.3317
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.955%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2370
smaller = more stable mixing
VEC
5.077
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-3247704
Reference Citation

The crystal structure and related material properties of ErTa2(Nb2Sn3)2 were obtained from the Materials Project database (MP-ID: mp-3247704, 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_ErTa2(Nb2Sn3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77235987
_cell_length_b   5.76816894
_cell_length_c   9.61107539
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.97598910
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErTa2(Nb2Sn3)2
_chemical_formula_sum   'Er1 Ta2 Nb4 Sn6'
_cell_volume   277.20369337
_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
  Er  Er0  1  0.00000000  0.00000000  0.99923068  1.0
  Ta  Ta1  1  0.50000000  0.50000000  0.75126077  1.0
  Ta  Ta2  1  0.50000000  0.00000000  0.75126077  1.0
  Nb  Nb3  1  0.00000000  0.50000000  0.75134351  1.0
  Nb  Nb4  1  0.00000000  0.50000000  0.24940510  1.0
  Nb  Nb5  1  0.50000000  0.50000000  0.24929583  1.0
  Nb  Nb6  1  0.50000000  0.00000000  0.24929583  1.0
  Sn  Sn7  1  0.66554988  0.33277444  0.50050988  1.0
  Sn  Sn8  1  0.33445012  0.66722556  0.50050988  1.0
  Sn  Sn9  1  0.66621356  0.33310628  0.99998197  1.0
  Sn  Sn10  1  0.33378644  0.66689372  0.99998197  1.0
  Sn  Sn11  1  0.00000000  0.00000000  0.67397587  1.0
  Sn  Sn12  1  0.00000000  0.00000000  0.32394596  1.0
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