Ca(Yb4Pt3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296608 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ca(Yb4Pt3)2

MP-ID

mp-3296608

Elements

Sites

Density

12.3598

g/cm³

Volume

348.63

Å³

Cell a

7.4349

Cell b

7.4182

Cell c

7.4228

α Angle

69.72

β Angle

69.85

γ Angle

69.91

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.12	6.7498	57.7	(1,0,0)
13.15	6.7306	17.5	(0,0,1)
13.16	6.7292	47.4	(0,1,0)
15.90	5.5728	18.5	(1,1,1)
16.03	5.5279	6.1	(0,1,1)
16.04	5.5254	2.1	(1,0,1)
16.06	5.5193	8.1	(1,1,0)
20.88	4.2548	19.0	(1,-1,0)
20.89	4.2527	19.6	(1,0,-1)
20.95	4.2413	8.5	(0,1,-1)
24.47	3.6376	1.1	(2,1,1)
24.50	3.6340	1.1	(1,1,2)
24.51	3.6319	1.4	(1,2,1)
24.73	3.6003	1.7	(1,-1,-1)
26.34	3.3838	5.4	(2,0,1)
26.36	3.3812	1.6	(2,1,0)
26.37	3.3803	6.4	(0,1,2)
26.37	3.3798	1.6	(0,2,1)
26.40	3.3766	1.6	(1,0,2)
26.42	3.3734	2.9	(1,2,0)
26.49	3.3653	1.4	(0,0,2)
26.49	3.3646	1.6	(0,2,0)
29.33	3.0453	18.7	(2,1,2)
29.34	3.0443	13.8	(1,2,2)

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Energy Properties

Formation Energy/atom

-1.21115

eV/atom

Energy/atom

-41.75779

eV/atom

Energy above Hull

0.0136

eV/atom

Uncorrected Energy

-41.7578

eV/atom

Volume/atom

23.24

Å³

c/a Ratio

0.9984

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3086

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000890

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.533

Element Family

Lanthanide

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8823

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3355

J/mol·K

Ω Parameter

1.7808

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.082%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5840

smaller = more stable mixing

VEC

11.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.079

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8031

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.564

Family

Yb-rich Multi-Component

Matrix Element

Yb · 0.533

Related Tasks

Related computation task IDs (1)

aaahfoqq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296608

Reference Citation

The crystal structure and related material properties of Ca(Yb4Pt3)2 were obtained from the Materials Project database (MP-ID: mp-3296608, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Ca(Yb4Pt3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.43487472
_cell_length_b   7.41820411
_cell_length_c   7.42276648
_cell_angle_alpha   69.71840456
_cell_angle_beta   69.84502358
_cell_angle_gamma   69.90867953
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(Yb4Pt3)2
_chemical_formula_sum   'Ca1 Yb8 Pt6'
_cell_volume   348.62600338
_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  0.59582842  0.33762651  0.84793957  1.0
  Yb  Yb1  1  0.99878830  0.00090324  0.99983737  1.0
  Yb  Yb2  1  0.40279349  0.66996598  0.14984961  1.0
  Yb  Yb3  1  0.19786304  0.19470076  0.19304487  1.0
  Yb  Yb4  1  0.85418800  0.59570470  0.33103332  1.0
  Yb  Yb5  1  0.67094522  0.14560682  0.40282980  1.0
  Yb  Yb6  1  0.32899650  0.85355137  0.59538190  1.0
  Yb  Yb7  1  0.14672956  0.40340045  0.67053053  1.0
  Yb  Yb8  1  0.80282029  0.80590275  0.80487763  1.0
  Pt  Pt9  1  0.83555280  0.41246236  0.05032060  1.0
  Pt  Pt10  1  0.58812618  0.94750629  0.17293162  1.0
  Pt  Pt11  1  0.04782384  0.83023921  0.41190223  1.0
  Pt  Pt12  1  0.95751448  0.16626109  0.58426745  1.0
  Pt  Pt13  1  0.40862094  0.04370300  0.83143676  1.0
  Pt  Pt14  1  0.16340895  0.59246648  0.95381672  1.0

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