CaYb3(GaAg6)2

High-Entropy Materials HEA

MP-ID: mp-3296350 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

CaYb3(GaAg6)2

MP-ID

mp-3296350

Elements

Sites

Density

9.3933

g/cm³

Volume

352.33

Å³

Cell a

5.3452

Cell b

5.3452

Cell c

13.8962

α Angle

89.94

β Angle

89.94

γ Angle

117.45

Space Group

Point Group

Crystal System

Monoclinic

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
6.36	13.8961	30.2	(0,0,0,1)
12.74	6.9481	7.1	(0,0,0,2)
18.71	4.7435	6.1	(1,0,-1,0)
19.16	4.6320	2.7	(0,0,0,3)
19.43	4.5684	3.7	(1,-1,0,0)
19.77	4.4917	1.2	(1,0,-1,1)
19.79	4.4866	5.5	(1,0,-1,-1)
20.46	4.3399	4.6	(1,-1,0,1)
22.68	3.9210	5.4	(1,0,-1,2)
22.72	3.9142	2.3	(1,0,-1,-2)
23.30	3.8172	7.3	(1,-1,0,2)
25.64	3.4740	4.9	(0,0,0,4)
26.88	3.3171	5.1	(1,0,-1,3)
26.93	3.3110	1.2	(1,0,-1,-3)
27.42	3.2526	2.0	(1,-1,0,3)
31.90	2.8052	7.9	(1,0,-1,4)
31.96	2.8003	4.8	(1,0,-1,-4)
32.26	2.7750	20.9	(1,1,-2,0)
32.38	2.7653	47.7	(1,-1,0,4)
32.90	2.7224	9.8	(1,1,-2,1)
32.93	2.7201	4.6	(1,1,-2,-1)
33.56	2.6700	30.6	(2,-1,-1,0)
34.19	2.6225	23.4	(2,-1,-1,1)
34.20	2.6215	31.6	(2,-1,-1,-1)

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Energy Properties

Formation Energy/atom

-0.26669

eV/atom

Energy/atom

-22.25461

eV/atom

Energy above Hull

0.0259

eV/atom

Uncorrected Energy

-22.2546

eV/atom

Volume/atom

19.57

Å³

c/a Ratio

2.5998

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ag · 0.667

Element Family

4d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

0.8285

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.967%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3509

smaller = more stable mixing

VEC

10.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.765

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfogs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296350

Reference Citation

The crystal structure and related material properties of CaYb3(GaAg6)2 were obtained from the Materials Project database (MP-ID: mp-3296350, 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_CaYb3(GaAg6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34515838
_cell_length_b   5.34515833
_cell_length_c   13.89615401
_cell_angle_alpha   89.93520213
_cell_angle_beta   89.93520338
_cell_angle_gamma   117.44755838
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYb3(GaAg6)2
_chemical_formula_sum   'Ca1 Yb3 Ga2 Ag12'
_cell_volume   352.33059667
_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  0.67475915  0.67475915  0.88351938  1.0
  Yb  Yb1  1  0.32269035  0.32269035  0.11646391  1.0
  Yb  Yb2  1  0.67735594  0.67735594  0.61543474  1.0
  Yb  Yb3  1  0.32250532  0.32250532  0.38406801  1.0
  Ga  Ga4  1  0.83619245  0.83619245  0.25045101  1.0
  Ga  Ga5  1  0.16438887  0.16438887  0.74928207  1.0
  Ag  Ag6  1  0.83082811  0.33561029  0.25058481  1.0
  Ag  Ag7  1  0.16894976  0.66444510  0.74846592  1.0
  Ag  Ag8  1  0.33561029  0.83082811  0.25058481  1.0
  Ag  Ag9  1  0.66444510  0.16894976  0.74846592  1.0
  Ag  Ag10  1  0.99415035  0.67035260  0.07736982  1.0
  Ag  Ag11  1  0.00911641  0.33016091  0.57519003  1.0
  Ag  Ag12  1  0.66947113  0.99029511  0.42417276  1.0
  Ag  Ag13  1  0.33004533  0.00868283  0.92460611  1.0
  Ag  Ag14  1  0.00868283  0.33004533  0.92460611  1.0
  Ag  Ag15  1  0.99029511  0.66947113  0.42417276  1.0
  Ag  Ag16  1  0.33016091  0.00911641  0.57519003  1.0
  Ag  Ag17  1  0.67035260  0.99415035  0.07736982  1.0

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