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CaNi5

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-774 · Space group: P6/mmm (#191)

Basic Information

Formula
CaNi5
MP-ID
mp-774
Elements
2
Sites
6
Density
6.9090
g/cm³
Volume
80.17
ų
Cell a
4.8749
Å
Cell b
4.8749
Å
Cell c
3.8951
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
No
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
21.04 4.2219 48.4 (1,0,-1,0)
21.04 4.2219 48.4 (0,1,-1,0)
21.04 4.2218 48.4 (1,-1,0,0)
22.83 3.8951 2.5 (0,0,0,1)
31.24 2.8628 8.4 (1,0,-1,1)
31.24 2.8628 8.4 (0,1,-1,1)
31.24 2.8628 8.4 (1,-1,0,1)
36.88 2.4375 17.0 (1,1,-2,0)
36.88 2.4375 17.0 (2,-1,-1,0)
36.88 2.4375 17.0 (1,-2,1,0)
42.84 2.1109 28.1 (2,0,-2,0)
42.84 2.1109 28.1 (0,2,-2,0)
42.84 2.1109 28.1 (2,-2,0,0)
43.81 2.0663 100.0 (1,1,-2,1)
43.81 2.0662 100.0 (2,-1,-1,1)
43.81 2.0662 100.0 (1,-2,1,1)
46.64 1.9475 99.1 (0,0,0,2)
49.09 1.8559 60.3 (2,0,-2,1)
49.09 1.8559 60.3 (0,2,-2,1)
49.09 1.8559 60.3 (2,-2,0,1)
51.69 1.7685 8.5 (1,0,-1,2)
51.69 1.7684 8.5 (0,1,-1,2)
51.69 1.7684 8.5 (1,-1,0,2)
57.78 1.5957 3.0 (2,1,-3,0)
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Energy Properties

Formation Energy/atom
-0.11097
eV/atom
Energy/atom
-5.26202
eV/atom
Energy above Hull
0.0005
eV/atom
Uncorrected Energy
-11.2298
eV/atom
Volume/atom
13.36
ų
c/a Ratio
0.7990

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.4030
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.029980
μB/ų

Elastic Properties

KVRH
115.071
GPa
GVRH
63.525
GPa
Young's Modulus E
160.956
GPa
Poisson Ratio ν
0.267
Pugh Ratio K/G
1.811
Vickers Hardness Est.
8.321
GPa
Ductility
Brittle
Anisotropy
0.556
Lame λ
72.721
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.877
Family
Ni-based Alloy
Matrix Element
Ni · 0.833

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5560
Homogeneous Poisson ν
0.2670
Debye Temperature
423.1
K
Sound Velocity
3,373.1
m/s
Homogeneity
0.2670

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-774
Reference Citation

The crystal structure and related material properties of CaNi5 were obtained from the Materials Project database (MP-ID: mp-774, 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_CaNi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87494203
_cell_length_b   4.87492863
_cell_length_c   3.89506798
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99868558
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi5
_chemical_formula_sum   'Ca1 Ni5'
_cell_volume   80.16580221
_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
  Ca  Ca0  1  0.00000000  0.00000000  -0.00000000  1.0
  Ni  Ni1  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni2  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni3  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni4  1  0.33333366  0.66667289  0.00000000  1.0
  Ni  Ni5  1  0.66666634  0.33332711  -0.00000000  1.0
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