Ca9Y3(SiRh)8

High-Entropy Materials HEA

MP-ID: mp-3296316 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ca9Y3(SiRh)8

MP-ID

mp-3296316

Elements

Sites

Density

4.7956

g/cm³

Volume

580.11

Å³

Cell a

5.7097

Cell b

7.6825

Cell c

13.2250

α Angle

90.00

β Angle

90.00

γ Angle

89.83

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
6.68	13.2250	4.6	(0,0,1)
11.52	7.6825	1.6	(0,1,0)
13.33	6.6430	2.0	(0,1,1)
13.39	6.6125	7.9	(0,0,2)
15.52	5.7097	100.0	(1,0,0)
16.91	5.2420	1.2	(1,0,1)
20.49	4.3354	30.6	(1,1,1)
20.54	4.3247	18.3	(1,-1,1)
20.55	4.3216	4.5	(1,0,2)
23.16	3.8412	26.9	(0,2,0)
23.60	3.7701	8.9	(1,1,2)
23.64	3.7630	8.7	(1,-1,2)
24.13	3.6888	2.4	(0,2,1)
26.84	3.3215	37.7	(0,2,2)
26.97	3.3062	6.1	(0,0,4)
27.96	3.1914	2.0	(1,2,0)
28.03	3.1828	2.0	(1,-2,0)
28.07	3.1791	14.6	(1,1,3)
28.11	3.1749	19.6	(1,-1,3)
28.78	3.1024	7.3	(1,2,1)
28.85	3.0945	4.2	(1,-2,1)
30.88	2.8960	4.8	(0,2,3)
31.12	2.8742	12.3	(1,2,2)
31.19	2.8679	14.4	(1,-2,2)

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Energy Properties

Formation Energy/atom

-0.86138

eV/atom

Energy/atom

-14.70301

eV/atom

Energy above Hull

0.0006

eV/atom

Uncorrected Energy

-14.7030

eV/atom

Volume/atom

20.72

Å³

c/a Ratio

2.3162

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

Ca · 0.321

Element Family

Alkali-AlkEarth

Solute Fraction

0.679

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3200

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9744

J/mol·K

Ω Parameter

0.4412

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.185%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5356

smaller = more stable mixing

VEC

4.679

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.598

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9522

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfofk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296316

Reference Citation

The crystal structure and related material properties of Ca9Y3(SiRh)8 were obtained from the Materials Project database (MP-ID: mp-3296316, 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_Ca9Y3(SiRh)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.70969367
_cell_length_b   7.68249122
_cell_length_c   13.22496043
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.83311105
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca9Y3(SiRh)8
_chemical_formula_sum   'Ca9 Y3 Si8 Rh8'
_cell_volume   580.10608363
_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  0.13130953  0.60930230  0.10107585  1.0
  Ca  Ca1  1  0.13194818  0.88668471  0.89877385  1.0
  Ca  Ca2  1  0.86776160  0.10904988  0.40030207  1.0
  Ca  Ca3  1  0.86636964  0.39410027  0.59991592  1.0
  Ca  Ca4  1  0.86636964  0.39410027  0.90008408  1.0
  Ca  Ca5  1  0.86776160  0.10904988  0.09969793  1.0
  Ca  Ca6  1  0.13194818  0.88668471  0.60122615  1.0
  Ca  Ca7  1  0.13130953  0.60930230  0.39892415  1.0
  Ca  Ca8  1  0.63931921  0.73755346  0.75000000  1.0
  Y  Y9  1  0.36845538  0.25943690  0.25000000  1.0
  Y  Y10  1  0.36937431  0.23359818  0.75000000  1.0
  Y  Y11  1  0.62915029  0.76122407  0.25000000  1.0
  Si  Si12  1  0.84263778  0.40875872  0.25000000  1.0
  Si  Si13  1  0.84448020  0.09128028  0.75000000  1.0
  Si  Si14  1  0.15502338  0.91005336  0.25000000  1.0
  Si  Si15  1  0.16811522  0.58094942  0.75000000  1.0
  Si  Si16  1  0.40347386  0.25145198  0.00167006  1.0
  Si  Si17  1  0.59567409  0.75153203  0.49876411  1.0
  Si  Si18  1  0.59567409  0.75153203  0.00123589  1.0
  Si  Si19  1  0.40347386  0.25145198  0.49832994  1.0
  Rh  Rh20  1  0.62926449  0.47585658  0.09288181  1.0
  Rh  Rh21  1  0.62904470  0.03028974  0.90978144  1.0
  Rh  Rh22  1  0.36866756  0.97653948  0.40882384  1.0
  Rh  Rh23  1  0.36820848  0.52376534  0.58940610  1.0
  Rh  Rh24  1  0.36820848  0.52376534  0.91059390  1.0
  Rh  Rh25  1  0.36866756  0.97653948  0.09117616  1.0
  Rh  Rh26  1  0.62904470  0.03028974  0.59021856  1.0
  Rh  Rh27  1  0.62926449  0.47585658  0.40711819  1.0

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