Basic Information
Formula
Ba2YbBi2
MP-ID
mp-3250437
Elements
3
Sites
10
Density
6.4643
g/cm³
Volume
444.74
ų
Cell a
10.0096
Å
Cell b
10.0096
Å
Cell c
8.8776
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
150.00
°
Space Group
Cmc2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.15 | 9.6685 | 20.1 | (1,-1,0) |
| 13.54 | 6.5392 | 40.8 | (1,-1,1) |
| 17.72 | 5.0049 | 4.5 | (1,0,0) |
| 18.35 | 4.8343 | 1.3 | (2,-2,0) |
| 20.00 | 4.4388 | 45.1 | (0,0,2) |
| 20.37 | 4.3598 | 8.0 | (1,0,1) |
| 20.92 | 4.2456 | 25.7 | (2,-2,1) |
| 22.01 | 4.0384 | 36.2 | (2,-1,0) |
| 22.03 | 4.0340 | 13.7 | (1,-1,2) |
| 24.21 | 3.6759 | 79.1 | (2,-1,1) |
| 26.85 | 3.3209 | 38.0 | (1,0,2) |
| 27.28 | 3.2696 | 18.4 | (2,-2,2) |
| 28.81 | 3.0993 | 47.2 | (3,-2,0) |
| 28.81 | 3.0993 | 47.2 | (2,-3,0) |
| 29.49 | 3.0294 | 18.8 | (3,-3,1) |
| 29.91 | 2.9871 | 100.0 | (2,-1,2) |
| 30.55 | 2.9261 | 19.3 | (3,-2,1) |
| 31.62 | 2.8296 | 41.2 | (1,-1,3) |
| 34.39 | 2.6079 | 1.1 | (3,-3,2) |
| 34.62 | 2.5907 | 65.7 | (1,1,0) |
| 35.23 | 2.5473 | 28.1 | (1,0,3) |
| 35.32 | 2.5411 | 11.7 | (3,-2,2) |
| 35.32 | 2.5411 | 11.7 | (2,-3,2) |
| 35.57 | 2.5239 | 32.8 | (2,-2,3) |
Energy Properties
Formation Energy/atom
-0.86723
eV/atom
Energy/atom
-42.17385
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-42.1739
eV/atom
Volume/atom
44.47
ų
c/a Ratio
0.8869
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0019
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.400
Element Family
Alkali-AlkEarth
Solute Fraction
0.600
Interstitial Fraction
0.000
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
13.567%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5249
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
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3250437
Reference Citation
The crystal structure and related material properties of Ba2YbBi2 were obtained from the Materials Project database (MP-ID: mp-3250437, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Ba2YbBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.00958869
_cell_length_b 10.00958821
_cell_length_c 8.87758754
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.99952617
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YbBi2
_chemical_formula_sum 'Ba4 Yb2 Bi4'
_cell_volume 444.73737818
_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 0.29701774 0.70298226 0.89142607 1.0
Ba Ba1 1 0.70298226 0.29701774 0.39142607 1.0
Ba Ba2 1 0.46282094 0.53717906 0.23083050 1.0
Ba Ba3 1 0.53717906 0.46282094 0.73083050 1.0
Yb Yb4 1 0.09431978 0.90568022 0.08190965 1.0
Yb Yb5 1 0.90568022 0.09431978 0.58190965 1.0
Bi Bi6 1 0.06134097 0.93865903 0.43797936 1.0
Bi Bi7 1 0.93865903 0.06134097 0.93797936 1.0
Bi Bi8 1 0.32574549 0.67425451 0.49187442 1.0
Bi Bi9 1 0.67425451 0.32574549 0.99187442 1.0
