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Ba(AgSn)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7882 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba(AgSn)2
MP-ID
mp-7882
Elements
3
Sites
5
Density
7.2224
g/cm³
Volume
135.76
ų
Cell a
4.8542
Å
Cell b
4.8542
Å
Cell c
6.7065
Å
α Angle
111.22
°
β Angle
111.22
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.38 5.7616 11.1 (0,0,1)
19.85 4.4735 1.9 (1,0,0)
19.85 4.4735 1.9 (0,1,0)
25.96 3.4324 15.2 (1,1,-1)
29.66 3.0121 93.2 (1,0,1)
30.31 2.9488 30.2 (1,1,0)
30.31 2.9488 90.6 (1,1,-2)
31.04 2.8808 3.0 (0,0,2)
37.04 2.4271 100.0 (2,0,-1)
40.32 2.2367 2.0 (2,0,0)
40.32 2.2367 2.0 (0,2,0)
40.90 2.2066 48.0 (1,1,1)
42.37 2.1333 1.3 (2,1,-1)
43.47 2.0819 32.2 (1,0,2)
48.15 1.8899 6.2 (2,1,0)
48.15 1.8899 43.1 (2,1,-3)
49.08 1.8561 1.4 (2,0,1)
49.08 1.8561 1.4 (0,2,1)
53.38 1.7162 17.2 (2,2,-2)
53.38 1.7162 17.2 (2,-2,0)
54.77 1.6760 22.4 (1,1,2)
58.40 1.5802 3.4 (2,1,1)
58.40 1.5802 23.9 (1,2,1)
60.29 1.5350 1.8 (3,1,-2)
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Energy Properties

Formation Energy/atom
-0.39789
eV/atom
Energy/atom
-3.52269
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.1511
eV/atom
Volume/atom
27.15
ų
c/a Ratio
1.3816

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
47.006
GPa
GVRH
4.630
GPa
Young's Modulus E
13.448
GPa
Poisson Ratio ν
0.452
Pugh Ratio K/G
10.152
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
-20.588
Lame λ
43.919
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ag · 0.400
Element Family
4d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
2.0466
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.883%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4222
smaller = more stable mixing
VEC
6.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.840
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.606
Family
Ag-rich Multi-Component
Matrix Element
Ag · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-20.5880
Homogeneous Poisson ν
0.4520
Debye Temperature
98.7
K
Sound Velocity
912.6
m/s
Homogeneity
0.4520

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7882
Reference Citation

The crystal structure and related material properties of Ba(AgSn)2 were obtained from the Materials Project database (MP-ID: mp-7882, 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_Ba(AgSn)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85420759
_cell_length_b   4.85420702
_cell_length_c   6.70649760
_cell_angle_alpha   111.21713033
_cell_angle_beta   111.21713303
_cell_angle_gamma   89.99999237
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(AgSn)2
_chemical_formula_sum   'Ba1 Ag2 Sn2'
_cell_volume   135.76127083
_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
  Ba  Ba0  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Ag  Ag1  1  0.75000000  0.25000000  0.50000000  1.0
  Ag  Ag2  1  0.25000000  0.75000000  0.50000000  1.0
  Sn  Sn3  1  0.62545626  0.62545626  0.25091053  1.0
  Sn  Sn4  1  0.37454374  0.37454374  0.74908947  1.0
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