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Ca(BRh)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8431 · Space group: Fddd (#70)

Basic Information

Formula
Ca(BRh)2
MP-ID
mp-8431
Elements
3
Sites
10
Density
6.1682
g/cm³
Volume
144.03
ų
Cell a
5.4859
Å
Cell b
5.4859
Å
Cell c
6.0437
Å
α Angle
105.29
°
β Angle
105.29
°
γ Angle
114.77
°
Space Group
Fddd
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic F
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
19.71 4.5036 48.0 (1,0,-1)
19.71 4.5036 48.0 (1,0,0)
25.64 3.4747 1.3 (1,-1,1)
31.15 2.8714 74.2 (1,0,-2)
31.15 2.8714 24.7 (1,0,1)
33.89 2.6447 14.7 (2,-1,0)
34.02 2.6355 22.4 (0,0,2)
34.79 2.5787 3.6 (1,1,-2)
36.06 2.4905 100.0 (2,0,-1)
38.98 2.3105 41.7 (2,-2,0)
41.88 2.1569 26.5 (2,-1,-2)
41.88 2.1569 26.5 (1,-2,2)
46.79 1.9416 9.8 (1,0,-3)
46.79 1.9416 9.8 (1,0,2)
47.97 1.8963 8.9 (2,1,-2)
50.41 1.8102 29.9 (2,0,-3)
50.41 1.8102 10.0 (2,0,1)
52.60 1.7400 5.4 (2,-3,0)
52.60 1.7400 1.8 (3,-2,0)
52.68 1.7374 8.3 (2,-2,-2)
52.68 1.7374 8.3 (2,-2,2)
54.27 1.6902 9.9 (2,1,-3)
54.27 1.6902 5.0 (1,2,0)
54.27 1.6902 5.0 (2,1,0)
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Energy Properties

Formation Energy/atom
-0.60019
eV/atom
Energy/atom
-6.61879
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.6955
eV/atom
Volume/atom
14.40
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
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
151.502
GPa
GVRH
52.405
GPa
Young's Modulus E
140.962
GPa
Poisson Ratio ν
0.345
Pugh Ratio K/G
2.891
Vickers Hardness Est.
2.854
GPa
Ductility
Brittle
Anisotropy
1.290
Lame λ
116.565
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.400
Element Family
Metalloid-Nonmetal
Solute Fraction
0.600
Interstitial Fraction
0.400

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
0.7865
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
30.452%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4763
smaller = more stable mixing
VEC
5.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-22.943
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.468
Family
B-rich Multi-Component
Matrix Element
B · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.2900
Homogeneous Poisson ν
0.3450
Debye Temperature
400.6
K
Sound Velocity
3,274.9
m/s
Homogeneity
0.3450

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8431
Reference Citation

The crystal structure and related material properties of Ca(BRh)2 were obtained from the Materials Project database (MP-ID: mp-8431, 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_Ca(BRh)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48587461
_cell_length_b   5.48587526
_cell_length_c   6.04370138
_cell_angle_alpha   105.28817681
_cell_angle_beta   105.28818575
_cell_angle_gamma   114.77330627
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(BRh)2
_chemical_formula_sum   'Ca2 B4 Rh4'
_cell_volume   144.03355620
_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
  Ca  Ca0  1  0.87500000  0.12500000  0.25000000  1.0
  Ca  Ca1  1  0.12500000  0.87500000  0.75000000  1.0
  B  B2  1  0.55068314  0.44931686  0.25000000  1.0
  B  B3  1  0.80068314  0.19931686  0.75000000  1.0
  B  B4  1  0.19931686  0.80068314  0.25000000  1.0
  B  B5  1  0.44931686  0.55068314  0.75000000  1.0
  Rh  Rh6  1  0.50533615  0.75533615  0.51067329  1.0
  Rh  Rh7  1  0.75533615  0.50533615  0.01067329  1.0
  Rh  Rh8  1  0.49466385  0.24466385  0.48932671  1.0
  Rh  Rh9  1  0.24466385  0.49466385  0.98932671  1.0
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