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CaPt5

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30481 · Space group: P6/mmm (#191)

Basic Information

Formula
CaPt5
MP-ID
mp-30481
Elements
2
Sites
6
Density
15.4479
g/cm³
Volume
109.16
ų
Cell a
5.3557
Å
Cell b
5.3557
Å
Cell c
4.3944
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
19.14 4.6381 91.5 (1,-1,0,0)
19.14 4.6381 45.7 (1,0,-1,0)
20.21 4.3944 7.6 (0,0,0,1)
27.97 3.1900 1.2 (1,0,-1,1)
33.46 2.6778 5.5 (1,-2,1,0)
33.46 2.6778 11.1 (2,-1,-1,0)
38.83 2.3191 24.5 (2,-2,0,0)
38.83 2.3191 12.3 (2,0,-2,0)
39.40 2.2867 99.1 (1,1,-2,1)
39.40 2.2867 49.5 (2,-1,-1,1)
41.08 2.1972 58.0 (0,0,0,2)
44.16 2.0510 100.0 (2,-2,0,1)
44.16 2.0510 50.0 (2,0,-2,1)
45.69 1.9857 30.4 (1,0,-1,2)
52.18 1.7531 6.9 (2,-3,1,0)
52.18 1.7531 13.9 (3,-1,-2,0)
53.98 1.6986 8.5 (2,-1,-1,2)
57.81 1.5950 7.7 (0,2,-2,2)
57.81 1.5950 15.4 (2,0,-2,2)
59.82 1.5461 2.1 (3,-3,0,0)
59.82 1.5460 1.0 (3,0,-3,0)
63.82 1.4584 24.2 (3,-3,0,1)
63.82 1.4584 12.1 (3,0,-3,1)
68.47 1.3703 3.1 (1,-3,2,2)
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Energy Properties

Formation Energy/atom
-0.60058
eV/atom
Energy/atom
-44.68006
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-44.6801
eV/atom
Volume/atom
18.19
ų
c/a Ratio
0.8205

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
167.886
GPa
GVRH
79.033
GPa
Young's Modulus E
204.940
GPa
Poisson Ratio ν
0.297
Pugh Ratio K/G
2.124
Vickers Hardness Est.
7.676
GPa
Ductility
Brittle
Anisotropy
0.425
Lame λ
115.197
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pt · 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
0.712
Family
Binary Alloy
Matrix Element
Pt · 0.833

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4250
Homogeneous Poisson ν
0.2970
Debye Temperature
285.8
K
Sound Velocity
2,525.4
m/s
Homogeneity
0.2970

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-30481
Reference Citation

The crystal structure and related material properties of CaPt5 were obtained from the Materials Project database (MP-ID: mp-30481, 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_CaPt5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35565668
_cell_length_b   5.35565798
_cell_length_c   4.39442717
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000468
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPt5
_chemical_formula_sum   'Ca1 Pt5'
_cell_volume   109.15872290
_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
  Pt  Pt1  1  0.33333300  0.66666700  -0.00000000  1.0
  Pt  Pt2  1  0.66666700  0.33333300  0.00000000  1.0
  Pt  Pt3  1  0.50000000  0.00000000  0.50000000  1.0
  Pt  Pt4  1  0.50000000  0.50000000  0.50000000  1.0
  Pt  Pt5  1  -0.00000000  0.50000000  0.50000000  1.0
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