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Ca(GePt)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1091390 · Space group: P2_1/m (#11)

Basic Information

Formula
Ca(GePt)2
MP-ID
mp-1091390
Elements
3
Sites
10
Density
9.9325
g/cm³
Volume
192.44
ų
Cell a
4.2747
Å
Cell b
4.2866
Å
Cell c
10.5021
Å
α Angle
89.64
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic 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
8.42 10.5019 15.2 (0,0,1)
16.88 5.2509 93.1 (0,0,2)
22.35 3.9775 25.3 (0,1,1)
22.45 3.9599 34.8 (0,1,-1)
22.46 3.9593 60.8 (1,0,1)
25.44 3.5006 40.9 (0,0,3)
26.76 3.3310 13.9 (0,1,2)
26.89 3.3151 20.7 (1,0,2)
26.93 3.3103 8.0 (0,1,-2)
29.51 3.0268 2.4 (1,1,0)
30.70 2.9119 46.2 (1,1,1)
30.78 2.9050 39.5 (1,1,-1)
32.93 2.7198 16.3 (0,1,3)
33.08 2.7084 39.2 (1,0,3)
33.14 2.7030 21.3 (0,1,-3)
34.12 2.6275 100.0 (1,1,2)
34.15 2.6255 1.0 (0,0,4)
34.26 2.6173 97.9 (1,1,-2)
42.16 2.1433 80.7 (0,2,0)
42.29 2.1373 80.8 (2,0,0)
43.07 2.1004 6.9 (0,0,5)
45.62 1.9888 7.5 (0,2,2)
45.64 1.9877 93.1 (1,1,4)
45.83 1.9800 7.7 (0,2,-2)
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Energy Properties

Formation Energy/atom
-0.77347
eV/atom
Energy/atom
-5.45226
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.4523
eV/atom
Volume/atom
19.24
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ge · 0.400
Element Family
PostTransition-Noble
Solute Fraction
0.600
Interstitial Fraction
0.000

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
0.3494
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.444%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4737
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-38.254
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
Ge-rich Multi-Component
Matrix Element
Ge · 0.400

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1091390
Reference Citation

The crystal structure and related material properties of Ca(GePt)2 were obtained from the Materials Project database (MP-ID: mp-1091390, 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(GePt)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27468200
_cell_length_b   4.28663300
_cell_length_c   10.50209282
_cell_angle_alpha   89.63609455
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(GePt)2
_chemical_formula_sum   'Ca2 Ge4 Pt4'
_cell_volume   192.43639315
_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  0.25000000  0.25093100  0.25111200  1.0
  Ca  Ca1  1  0.75000000  0.74906900  0.74888800  1.0
  Ge  Ge2  1  0.25000000  0.23900800  0.86733600  1.0
  Ge  Ge3  1  0.75000000  0.76099200  0.13266400  1.0
  Ge  Ge4  1  0.25000000  0.74854100  0.50035100  1.0
  Ge  Ge5  1  0.75000000  0.25145900  0.49964900  1.0
  Pt  Pt6  1  0.25000000  0.24643900  0.63338100  1.0
  Pt  Pt7  1  0.75000000  0.75356100  0.36661900  1.0
  Pt  Pt8  1  0.25000000  0.73831800  0.99951400  1.0
  Pt  Pt9  1  0.75000000  0.26168200  0.00048600  1.0
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