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Ba2YbSb2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3253977 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba2YbSb2
MP-ID
mp-3253977
Elements
3
Sites
10
Density
5.3939
g/cm³
Volume
425.58
ų
Cell a
9.8554
Å
Cell b
9.8554
Å
Cell c
8.7799
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
150.06
°
Space Group
Cmc2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
No
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
9.29 9.5210 25.7 (1,-1,0)
13.72 6.4545 47.7 (1,-1,1)
18.04 4.9184 1.5 (1,0,0)
20.23 4.3900 21.4 (0,0,2)
20.70 4.2910 3.3 (1,0,1)
21.23 4.1849 7.3 (2,-2,1)
22.30 3.9866 26.8 (1,-1,2)
22.39 3.9715 18.1 (2,-1,0)
24.60 3.6185 100.0 (2,-1,1)
27.23 3.2751 51.4 (1,0,2)
27.64 3.2272 23.4 (2,-2,2)
28.12 3.1737 1.5 (3,-3,0)
29.29 3.0496 98.2 (3,-2,0)
29.94 2.9847 23.0 (3,-3,1)
30.35 2.9451 86.3 (2,-1,2)
31.04 2.8808 24.4 (3,-2,1)
31.99 2.7975 49.2 (1,-1,3)
34.88 2.5720 3.7 (3,-3,2)
35.26 2.5456 63.6 (1,1,0)
35.70 2.5151 20.1 (1,0,3)
35.85 2.5046 15.9 (3,-2,2)
36.02 2.4932 23.1 (2,-2,3)
36.54 2.4592 2.1 (2,0,0)
37.48 2.3993 2.0 (4,-3,0)
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Energy Properties

Formation Energy/atom
-1.03993
eV/atom
Energy/atom
-29.22817
eV/atom
Energy above Hull
0.1234
eV/atom
Uncorrected Energy
-29.2282
eV/atom
Volume/atom
42.56
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
0.0083
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.400
Element Family
Alkali-AlkEarth
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
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.524%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5395
smaller = more stable mixing
VEC
5.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
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
C
Score
0.359
Family
Ba-rich Multi-Component
Matrix Element
Ba · 0.400

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3253977
Reference Citation

The crystal structure and related material properties of Ba2YbSb2 were obtained from the Materials Project database (MP-ID: mp-3253977, 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_Ba2YbSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.85543288
_cell_length_b   9.85543259
_cell_length_c   8.77989683
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   150.06277825
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YbSb2
_chemical_formula_sum   'Ba4 Yb2 Sb4'
_cell_volume   425.58427356
_cell_formula_units_Z   2
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  0.29688678  0.70311322  0.89042480  1.0
  Ba  Ba1  1  0.70311322  0.29688678  0.39042480  1.0
  Ba  Ba2  1  0.46136244  0.53863756  0.23044341  1.0
  Ba  Ba3  1  0.53863756  0.46136244  0.73044341  1.0
  Yb  Yb4  1  0.09383542  0.90616458  0.08301114  1.0
  Yb  Yb5  1  0.90616458  0.09383542  0.58301114  1.0
  Sb  Sb6  1  0.06001124  0.93998876  0.43584970  1.0
  Sb  Sb7  1  0.93998876  0.06001124  0.93584970  1.0
  Sb  Sb8  1  0.32620768  0.67379232  0.49429295  1.0
  Sb  Sb9  1  0.67379232  0.32620768  0.99429295  1.0
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