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BaCdBi2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30426 · Space group: I4/mmm (#139)

Basic Information

Formula
BaCdBi2
MP-ID
mp-30426
Elements
3
Sites
8
Density
7.9852
g/cm³
Volume
277.70
ų
Cell a
4.7309
Å
Cell b
4.7309
Å
Cell c
12.8505
Å
α Angle
100.61
°
β Angle
100.61
°
γ Angle
89.98
°
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
14.28 6.2038 15.6 (0,0,2)
21.49 4.1358 23.6 (0,0,3)
21.64 4.1068 14.4 (1,0,1)
21.64 4.1066 14.4 (1,0,-2)
26.02 3.4245 35.5 (1,0,2)
26.02 3.4243 35.5 (1,0,-3)
27.61 3.2305 8.3 (1,1,0)
27.61 3.2304 8.4 (1,1,-2)
27.62 3.2294 16.7 (1,-1,1)
28.78 3.1019 16.5 (0,0,4)
30.35 2.9449 50.1 (1,1,1)
30.35 2.9448 50.0 (1,1,-3)
30.36 2.9441 100.0 (1,-1,2)
36.20 2.4815 2.6 (0,0,5)
37.76 2.3822 21.5 (1,0,4)
37.76 2.3821 10.7 (1,0,-5)
37.76 2.3821 10.7 (0,1,-5)
38.04 2.3655 88.0 (2,0,-1)
39.62 2.2748 12.1 (1,1,3)
39.62 2.2746 12.1 (1,1,-5)
39.63 2.2744 24.1 (1,-1,4)
40.83 2.2103 2.5 (2,0,1)
40.83 2.2102 2.5 (2,0,-3)
43.78 2.0679 11.8 (0,0,6)
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Energy Properties

Formation Energy/atom
-0.51097
eV/atom
Energy/atom
-3.17573
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-41.5167
eV/atom
Volume/atom
34.71
ų
c/a Ratio
2.7163

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
30.641
GPa
GVRH
18.744
GPa
Young's Modulus E
46.708
GPa
Poisson Ratio ν
0.246
Pugh Ratio K/G
1.635
Vickers Hardness Est.
3.251
GPa
Ductility
Ductile
Anisotropy
0.565
Lame λ
18.145
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Bi · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.9821
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.800%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4618
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.905
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.429
Family
Bi-rich Multi-Component
Matrix Element
Bi · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5650
Homogeneous Poisson ν
0.2460
Debye Temperature
167.5
K
Sound Velocity
1,700.1
m/s
Homogeneity
0.2460

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-30426
Reference Citation

The crystal structure and related material properties of BaCdBi2 were obtained from the Materials Project database (MP-ID: mp-30426, 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_BaCdBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73091394
_cell_length_b   4.73091393
_cell_length_c   12.85050212
_cell_angle_alpha   100.60798787
_cell_angle_beta   100.60799218
_cell_angle_gamma   89.98021500
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCdBi2
_chemical_formula_sum   'Ba2 Cd2 Bi4'
_cell_volume   277.69975791
_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  0.88601359  0.88601365  0.77172515  1.0
  Ba  Ba1  1  0.11400187  0.11400193  0.22830283  1.0
  Cd  Cd2  1  0.24995785  0.75005128  0.49999349  1.0
  Cd  Cd3  1  0.75005125  0.24995798  0.49999348  1.0
  Bi  Bi4  1  0.00002109  0.50002513  0.00004109  1.0
  Bi  Bi5  1  0.67300339  0.67300356  0.34618434  1.0
  Bi  Bi6  1  0.50002680  0.00002222  0.00004109  1.0
  Bi  Bi7  1  0.32692416  0.32692426  0.65371853  1.0
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