CePr(SiRh2)2

High-Entropy Materials HEA

MP-ID: mp-3246678 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CePr(SiRh2)2

MP-ID

mp-3246678

Elements

Sites

Density

8.4436

g/cm³

Volume

147.26

Å³

Cell a

9.1496

Cell b

9.1496

Cell c

4.0763

α Angle

90.00

β Angle

90.00

γ Angle

154.43

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
19.90	4.4614	1.9	(2,-2,0)
24.00	3.7077	6.3	(1,-1,1)
26.63	3.3471	6.2	(1,-2,0)
26.63	3.3471	6.2	(2,-1,0)
30.04	2.9743	35.6	(3,-3,0)
31.55	2.8361	2.8	(1,0,1)
33.47	2.6774	16.2	(2,-3,0)
33.47	2.6774	16.2	(3,-2,0)
34.68	2.5868	100.0	(1,-2,1)
34.68	2.5868	100.0	(2,-1,1)
37.43	2.4027	30.6	(3,-3,1)
44.45	2.0381	35.9	(0,0,2)
44.77	2.0244	35.2	(1,1,0)
46.40	1.9569	21.1	(4,-4,1)
47.70	1.9068	3.7	(3,-4,1)
47.70	1.9068	3.7	(4,-3,1)
51.31	1.7808	16.2	(5,-4,0)
51.43	1.7768	1.8	(2,0,1)
52.57	1.7408	1.9	(1,-2,2)
52.57	1.7408	1.9	(2,-1,2)
54.59	1.6813	13.2	(3,-3,2)
54.86	1.6736	6.5	(2,-4,0)
54.86	1.6736	6.5	(4,-2,0)
56.38	1.6319	13.9	(5,-4,1)

Get direct link

Energy Properties

Formation Energy/atom

-1.04864

eV/atom

Energy/atom

-22.84077

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.8408

eV/atom

Volume/atom

18.41

Å³

c/a Ratio

0.4455

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5482

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003720

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

1.0560

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.895%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4715

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.427

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcsug

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246678

Reference Citation

The crystal structure and related material properties of CePr(SiRh2)2 were obtained from the Materials Project database (MP-ID: mp-3246678, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CePr(SiRh2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.14963273
_cell_length_b   9.14963337
_cell_length_c   4.07625477
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   154.43416165
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CePr(SiRh2)2
_chemical_formula_sum   'Ce1 Pr1 Si2 Rh4'
_cell_volume   147.26439296
_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
  Ce  Ce0  1  0.90262890  0.09737110  0.25000000  1.0
  Pr  Pr1  1  0.09973903  0.90026097  0.75000000  1.0
  Si  Si2  1  0.32018900  0.67981100  0.75000000  1.0
  Si  Si3  1  0.67933596  0.32066404  0.25000000  1.0
  Rh  Rh4  1  0.54623798  0.45376202  0.25000000  1.0
  Rh  Rh5  1  0.45176455  0.54823545  0.75000000  1.0
  Rh  Rh6  1  0.24974586  0.75025414  0.25000000  1.0
  Rh  Rh7  1  0.75035872  0.24964128  0.75000000  1.0

Get direct link