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CrBi2Pd3O8

High-Entropy Materials HEA

MP-ID: mp-3322322 · Space group: P-1 (#2)

Basic Information

Formula
CrBi2Pd3O8
MP-ID
mp-3322322
Elements
4
Sites
14
Density
8.7362
g/cm³
Volume
174.34
ų
Cell a
5.5257
Å
Cell b
5.9849
Å
Cell c
6.4744
Å
α Angle
114.71
°
β Angle
96.77
°
γ Angle
109.82
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
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
15.82 5.6035 2.7 (0,0,1)
17.22 5.1493 7.8 (0,1,-1)
17.91 4.9528 6.8 (1,0,0)
18.08 4.9074 2.9 (0,1,0)
19.22 4.6191 13.1 (1,-1,0)
20.00 4.4403 21.3 (1,0,-1)
22.66 3.9237 8.1 (1,-1,1)
27.05 3.2968 70.3 (1,1,-1)
27.12 3.2884 45.1 (1,-1,-1)
27.42 3.2528 45.8 (1,0,1)
27.87 3.2009 59.4 (0,1,-2)
29.49 3.0285 100.0 (0,1,1)
30.67 2.9147 58.5 (1,1,0)
30.77 2.9056 74.5 (1,-2,1)
31.55 2.8356 72.4 (1,0,-2)
31.84 2.8102 33.3 (0,2,-1)
31.94 2.8018 10.8 (0,0,2)
32.28 2.7736 15.2 (1,1,-2)
32.75 2.7344 18.2 (2,-1,0)
33.04 2.7114 40.9 (1,-2,0)
34.35 2.6105 62.1 (1,-1,2)
34.85 2.5747 45.5 (0,2,-2)
34.88 2.5724 79.4 (2,0,-1)
35.63 2.5201 50.5 (2,-1,-1)
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Energy Properties

Formation Energy/atom
-1.23499
eV/atom
Energy/atom
-19.00210
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.0021
eV/atom
Volume/atom
12.45
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.5728
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.014760
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1164
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.2815
J/mol·K
Ω Parameter
27.7124
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
43.850%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6993
smaller = more stable mixing
VEC
5.571
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.220
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8053
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3322322
Reference Citation

The crystal structure and related material properties of CrBi2Pd3O8 were obtained from the Materials Project database (MP-ID: mp-3322322, 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_CrBi2Pd3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52571194
_cell_length_b   5.98489575
_cell_length_c   6.47439773
_cell_angle_alpha   114.70997429
_cell_angle_beta   96.77443837
_cell_angle_gamma   109.81538680
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBi2Pd3O8
_chemical_formula_sum   'Cr1 Bi2 Pd3 O8'
_cell_volume   174.34076354
_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
  Cr  Cr0  1  0.50000000  0.50000000  0.00000000  1.0
  Bi  Bi1  1  0.86046873  0.24867240  0.65202745  1.0
  Bi  Bi2  1  0.13953127  0.75132760  0.34797255  1.0
  Pd  Pd3  1  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd4  1  0.50000000  0.00000000  0.00000000  1.0
  Pd  Pd5  1  0.00000000  0.00000000  0.00000000  1.0
  O  O6  1  0.64329463  0.40074330  0.22456558  1.0
  O  O7  1  0.35670537  0.59925670  0.77543442  1.0
  O  O8  1  0.87011744  0.64590466  0.99305725  1.0
  O  O9  1  0.12988256  0.35409534  0.00694275  1.0
  O  O10  1  0.52415324  0.86191824  0.23914098  1.0
  O  O11  1  0.47584676  0.13808176  0.76085902  1.0
  O  O12  1  0.84102748  0.85812724  0.64769329  1.0
  O  O13  1  0.15897252  0.14187276  0.35230671  1.0
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