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CaNi4B

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8307 · Space group: P6/mmm (#191)

Basic Information

Formula
CaNi4B
MP-ID
mp-8307
Elements
3
Sites
12
Density
6.4820
g/cm³
Volume
146.36
ų
Cell a
4.9858
Å
Cell b
4.9858
Å
Cell c
6.7986
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
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
20.57 4.3179 57.6 (1,0,-1,0)
24.42 3.6449 1.5 (1,0,-1,1)
26.22 3.3993 7.5 (0,0,0,2)
33.55 2.6709 35.0 (1,0,-1,2)
36.03 2.4929 9.6 (2,-1,-1,0)
38.46 2.3405 11.9 (1,1,-2,1)
38.46 2.3405 23.9 (2,-1,-1,1)
39.78 2.2662 38.6 (0,0,0,3)
41.84 2.1589 100.0 (2,0,-2,0)
44.01 2.0577 28.4 (2,0,-2,1)
45.10 2.0103 37.8 (1,1,-2,2)
45.10 2.0103 75.7 (2,-1,-1,2)
45.19 2.0066 23.1 (1,0,-1,3)
50.05 1.8224 75.0 (2,0,-2,2)
53.95 1.6996 15.4 (0,0,0,4)
56.38 1.6320 4.7 (3,-1,-2,0)
56.38 1.6320 2.4 (3,-2,-1,0)
58.35 1.5815 1.1 (1,0,-1,4)
59.10 1.5631 14.3 (2,0,-2,3)
59.10 1.5631 7.2 (2,-2,0,3)
63.20 1.4712 6.5 (3,-1,-2,2)
63.20 1.4712 3.3 (3,-2,-1,2)
66.39 1.4081 4.4 (3,0,-3,1)
66.39 1.4081 2.2 (3,-3,0,1)
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Energy Properties

Formation Energy/atom
-0.30365
eV/atom
Energy/atom
-5.60457
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.6558
eV/atom
Volume/atom
12.20
ų
c/a Ratio
1.3636

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
132.728
GPa
GVRH
61.205
GPa
Young's Modulus E
159.152
GPa
Poisson Ratio ν
0.300
Pugh Ratio K/G
2.169
Vickers Hardness Est.
5.974
GPa
Ductility
Brittle
Anisotropy
0.085
Lame λ
91.925
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.667
Element Family
3d-TM
Solute Fraction
0.333
Interstitial Fraction
0.167

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8676
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2129
J/mol·K
Ω Parameter
0.3764
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
24.695%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3520
smaller = more stable mixing
VEC
7.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-33.140
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.791
Family
Ni-based Alloy
Matrix Element
Ni · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0850
Homogeneous Poisson ν
0.3000
Debye Temperature
443.8
K
Sound Velocity
3,432.3
m/s
Homogeneity
0.3000

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8307
Reference Citation

The crystal structure and related material properties of CaNi4B were obtained from the Materials Project database (MP-ID: mp-8307, 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_CaNi4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98582855
_cell_length_b   4.98582855
_cell_length_c   6.79854837
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999327
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi4B
_chemical_formula_sum   'Ca2 Ni8 B2'
_cell_volume   146.35970775
_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  -0.00000000  -0.00000000  0.50000000  1.0
  Ca  Ca1  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Ni  Ni2  1  0.50000000  0.50000000  0.79347765  1.0
  Ni  Ni3  1  0.00000000  0.50000000  0.79347765  1.0
  Ni  Ni4  1  0.33333300  0.66666700  0.50000000  1.0
  Ni  Ni5  1  0.66666700  0.33333300  0.50000000  1.0
  Ni  Ni6  1  0.50000000  0.00000000  0.79347765  1.0
  Ni  Ni7  1  -0.00000000  0.50000000  0.20652235  1.0
  Ni  Ni8  1  0.50000000  0.50000000  0.20652235  1.0
  Ni  Ni9  1  0.50000000  -0.00000000  0.20652235  1.0
  B  B10  1  0.66666700  0.33333300  0.00000000  1.0
  B  B11  1  0.33333300  0.66666700  -0.00000000  1.0
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