Ca10Pd3Rh

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3295114 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ca10Pd3Rh

MP-ID

mp-3295114

Elements

Sites

Density

3.2811

g/cm³

Volume

416.48

Å³

Cell a

6.6701

Cell b

7.6676

Cell c

8.8648

α Angle

96.76

β Angle

112.18

γ Angle

89.80

Space Group

Point Group

Crystal System

Triclinic

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
10.86	8.1435	15.7	(0,0,1)
14.34	6.1748	8.3	(1,0,-1)
14.35	6.1703	7.0	(1,0,0)
18.04	4.9177	3.7	(1,1,-1)
18.10	4.9000	3.8	(1,-1,0)
18.92	4.6908	100.0	(1,1,0)
18.97	4.6794	97.0	(1,-1,-1)
21.09	4.2127	1.3	(1,0,-2)
21.11	4.2084	1.1	(1,0,1)
21.83	4.0717	51.1	(0,0,2)
23.09	3.8515	40.1	(1,1,-2)
23.16	3.8408	39.5	(1,-1,1)
23.39	3.8033	5.5	(0,2,0)
24.56	3.6252	26.5	(0,2,-1)
25.14	3.5421	2.9	(1,1,1)
25.16	3.5389	3.4	(1,-1,-2)
26.73	3.3351	12.5	(2,0,-1)
26.90	3.3143	3.4	(1,2,-1)
26.99	3.3041	3.9	(1,-2,0)
27.09	3.2911	2.2	(0,2,1)
28.10	3.1751	3.3	(1,2,0)
28.17	3.1674	4.2	(1,-2,-1)
28.92	3.0874	2.1	(2,0,-2)
28.94	3.0851	1.5	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.44697

eV/atom

Energy/atom

-12.11844

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.1184

eV/atom

Volume/atom

29.75

Å³

c/a Ratio

1.3290

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0108

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.714

Element Family

Alkali-AlkEarth

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7589

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.3098

J/mol·K

Ω Parameter

0.1852

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.282%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5515

smaller = more stable mixing

VEC

4.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.936

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6908

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.669

Family

Ca-rich Multi-Component

Matrix Element

Ca · 0.714

Related Tasks

Related computation task IDs (1)

aaahfmle

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295114

Reference Citation

The crystal structure and related material properties of Ca10Pd3Rh were obtained from the Materials Project database (MP-ID: mp-3295114, 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_Ca10Pd3Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67013604
_cell_length_b   7.66755041
_cell_length_c   8.86476595
_cell_angle_alpha   96.75950081
_cell_angle_beta   112.18358952
_cell_angle_gamma   89.80134014
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca10Pd3Rh
_chemical_formula_sum   'Ca10 Pd3 Rh1'
_cell_volume   416.48437247
_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  0.43008527  0.74511058  0.00266728  1.0
  Ca  Ca1  1  0.57712769  0.25693414  0.00413387  1.0
  Ca  Ca2  1  0.19076438  0.41847078  0.18305022  1.0
  Ca  Ca3  1  0.97971300  0.91228316  0.18274342  1.0
  Ca  Ca4  1  0.63952657  0.81610949  0.42926571  1.0
  Ca  Ca5  1  0.79585102  0.32687398  0.42905585  1.0
  Ca  Ca6  1  0.20008433  0.67955709  0.56245697  1.0
  Ca  Ca7  1  0.36558054  0.17940652  0.56707612  1.0
  Ca  Ca8  1  0.80251994  0.58264206  0.82359378  1.0
  Ca  Ca9  1  0.01969708  0.08115919  0.81965283  1.0
  Pd  Pd10  1  0.39757950  0.08130889  0.21982414  1.0
  Pd  Pd11  1  0.59891158  0.91894162  0.77864321  1.0
  Pd  Pd12  1  0.17749806  0.41736088  0.77661972  1.0
  Rh  Rh13  1  0.82506504  0.58384461  0.22121887  1.0

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