Ca3Y(GePd14)2

High-Entropy Materials HEA

MP-ID: mp-3292387 · Space group: P-4m2 (#115)

Materials Project API

Basic Information

Formula

Ca3Y(GePd14)2

MP-ID

mp-3292387

Elements

Sites

Density

9.9360

g/cm³

Volume

557.22

Å³

Cell a

8.8988

Cell b

8.8988

Cell c

7.0367

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4m2

Point Group

-42m

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
9.94	8.8988	1.2	(1,0,0)
12.58	7.0367	1.6	(0,0,1)
14.07	6.2924	2.6	(1,1,0)
16.06	5.5195	1.8	(1,0,1)
18.92	4.6905	29.7	(1,1,1)
19.96	4.4494	4.5	(2,0,0)
23.66	3.7607	1.4	(2,0,1)
25.31	3.5183	1.8	(0,0,2)
25.72	3.4640	1.9	(2,1,1)
31.80	2.8140	2.9	(3,1,0)
32.44	2.7598	2.2	(2,0,2)
32.76	2.7333	3.3	(3,0,1)
34.32	2.6129	19.2	(3,1,1)
38.38	2.3453	88.8	(2,2,2)
38.66	2.3290	73.2	(3,2,1)
39.74	2.2681	19.4	(1,0,3)
39.75	2.2678	100.0	(3,0,2)
40.55	2.2247	25.3	(4,0,0)
41.07	2.1978	11.8	(1,1,3)
42.62	2.1212	6.2	(4,0,1)
43.13	2.0975	26.9	(3,3,0)
43.62	2.0749	32.1	(2,0,3)
43.88	2.0634	47.1	(4,1,1)
44.85	2.0207	23.4	(2,1,3)

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Energy Properties

Formation Energy/atom

-0.43126

eV/atom

Energy/atom

-21.37435

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.3744

eV/atom

Volume/atom

16.39

Å³

c/a Ratio

0.7908

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Pd · 0.824

Element Family

4d-TM

Solute Fraction

0.176

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6445

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.3582

J/mol·K

Ω Parameter

0.3143

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.026%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3690

smaller = more stable mixing

VEC

8.735

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.460

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4649

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfikh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292387

Reference Citation

The crystal structure and related material properties of Ca3Y(GePd14)2 were obtained from the Materials Project database (MP-ID: mp-3292387, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ca3Y(GePd14)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.89876471
_cell_length_b   8.89876471
_cell_length_c   7.03666716
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Y(GePd14)2
_chemical_formula_sum   'Ca3 Y1 Ge2 Pd28'
_cell_volume   557.21969267
_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  0.50000000  0.00000000  0.93887701  1.0
  Ca  Ca1  1  0.00000000  0.50000000  0.06112299  1.0
  Ca  Ca2  1  0.50000000  0.50000000  0.50000000  1.0
  Y  Y3  1  0.00000000  0.00000000  0.50000000  1.0
  Ge  Ge4  1  0.50000000  0.00000000  0.45307323  1.0
  Ge  Ge5  1  0.00000000  0.50000000  0.54692677  1.0
  Pd  Pd6  1  0.32912972  0.82980401  0.62218576  1.0
  Pd  Pd7  1  0.32912972  0.17019599  0.62218576  1.0
  Pd  Pd8  1  0.67087028  0.82980401  0.62218576  1.0
  Pd  Pd9  1  0.67087028  0.17019599  0.62218576  1.0
  Pd  Pd10  1  0.17019599  0.67087028  0.37781424  1.0
  Pd  Pd11  1  0.17019599  0.32912972  0.37781424  1.0
  Pd  Pd12  1  0.82980401  0.67087028  0.37781424  1.0
  Pd  Pd13  1  0.82980401  0.32912972  0.37781424  1.0
  Pd  Pd14  1  0.50000000  0.76775238  0.25481960  1.0
  Pd  Pd15  1  0.50000000  0.23224762  0.25481960  1.0
  Pd  Pd16  1  0.26445978  0.00000000  0.25918974  1.0
  Pd  Pd17  1  0.73554022  0.00000000  0.25918974  1.0
  Pd  Pd18  1  0.00000000  0.73554022  0.74081026  1.0
  Pd  Pd19  1  0.00000000  0.26445978  0.74081026  1.0
  Pd  Pd20  1  0.23224762  0.50000000  0.74518040  1.0
  Pd  Pd21  1  0.76775238  0.50000000  0.74518040  1.0
  Pd  Pd22  1  0.50000000  0.34842055  0.85801984  1.0
  Pd  Pd23  1  0.50000000  0.65157945  0.85801984  1.0
  Pd  Pd24  1  0.84926757  0.00000000  0.85589306  1.0
  Pd  Pd25  1  0.15073243  0.00000000  0.85589306  1.0
  Pd  Pd26  1  0.00000000  0.15073243  0.14410694  1.0
  Pd  Pd27  1  0.00000000  0.84926757  0.14410694  1.0
  Pd  Pd28  1  0.65157945  0.50000000  0.14198016  1.0
  Pd  Pd29  1  0.34842055  0.50000000  0.14198016  1.0
  Pd  Pd30  1  0.24964156  0.75035844  0.00000000  1.0
  Pd  Pd31  1  0.24964156  0.24964156  0.00000000  1.0
  Pd  Pd32  1  0.75035844  0.75035844  0.00000000  1.0
  Pd  Pd33  1  0.75035844  0.24964156  0.00000000  1.0

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