AcCe(SiRh2)2

High-Entropy Materials HEA

MP-ID: mp-3248498 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

AcCe(SiRh2)2

MP-ID

mp-3248498

Elements

Sites

Density

9.0907

g/cm³

Volume

152.51

Å³

Cell a

9.2561

Cell b

9.2561

Cell c

4.1140

α Angle

90.00

β Angle

90.00

γ Angle

154.36

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
9.80	9.0254	4.6	(1,-1,0)
22.20	4.0050	1.8	(1,0,0)
23.77	3.7434	7.3	(1,-1,1)
26.27	3.3923	3.5	(1,-2,0)
26.27	3.3923	3.5	(2,-1,0)
29.38	3.0402	1.8	(2,-2,1)
29.70	3.0085	20.0	(3,-3,0)
31.17	2.8697	4.4	(1,0,1)
33.03	2.7116	9.3	(2,-3,0)
33.03	2.7116	9.3	(3,-2,0)
34.26	2.6173	100.0	(2,-1,1)
37.02	2.4284	14.8	(3,-3,1)
44.02	2.0570	17.3	(0,0,2)
44.10	2.0537	17.2	(1,1,0)
45.87	1.9783	11.0	(4,-4,1)
50.65	1.8023	4.1	(4,-5,0)
50.65	1.8023	4.1	(5,-4,0)
50.70	1.8005	2.1	(2,0,1)
51.99	1.7589	2.3	(2,-1,2)
54.00	1.6980	7.6	(3,-3,2)
54.07	1.6962	3.8	(2,-4,0)
54.07	1.6962	3.8	(4,-2,0)
55.68	1.6508	4.5	(4,-5,1)
55.68	1.6508	4.5	(5,-4,1)

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Energy Properties

Formation Energy/atom

-1.00929

eV/atom

Energy/atom

-27.70561

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.7056

eV/atom

Volume/atom

19.06

Å³

c/a Ratio

0.4445

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0826

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000540

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

1.0643

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.271%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4777

smaller = more stable mixing

VEC

6.125

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)

aaahcvmg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248498

Reference Citation

The crystal structure and related material properties of AcCe(SiRh2)2 were obtained from the Materials Project database (MP-ID: mp-3248498, 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_AcCe(SiRh2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.25612827
_cell_length_b   9.25612925
_cell_length_c   4.11399854
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   154.36207864
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcCe(SiRh2)2
_chemical_formula_sum   'Ac1 Ce1 Si2 Rh4'
_cell_volume   152.50787616
_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
  Ac  Ac0  1  0.09629934  0.90370066  0.75000000  1.0
  Ce  Ce1  1  0.90063154  0.09936846  0.25000000  1.0
  Si  Si2  1  0.32021797  0.67978203  0.75000000  1.0
  Si  Si3  1  0.68268022  0.31731978  0.25000000  1.0
  Rh  Rh4  1  0.54685469  0.45314531  0.25000000  1.0
  Rh  Rh5  1  0.44960536  0.55039464  0.75000000  1.0
  Rh  Rh6  1  0.25142414  0.74857586  0.25000000  1.0
  Rh  Rh7  1  0.75228674  0.24771326  0.75000000  1.0

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