YTm(Si2Rh3)2

High-Entropy Materials HEA

MP-ID: mp-3252077 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

YTm(Si2Rh3)2

MP-ID

mp-3252077

Elements

Sites

Density

8.7399

g/cm³

Volume

187.64

Å³

Cell a

6.5651

Cell b

6.5651

Cell c

6.5651

α Angle

130.36

β Angle

114.21

γ Angle

86.69

Space Group

Imm2

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
15.51	5.7135	12.7	(0,1,-1)
18.59	4.7735	1.0	(1,0,-1)
18.59	4.7735	1.0	(0,1,0)
20.36	4.3609	24.3	(0,0,1)
24.97	3.5655	17.2	(1,-1,1)
27.71	3.2199	1.3	(1,1,-2)
27.71	3.2199	3.8	(2,0,-1)
30.76	2.9065	2.4	(1,2,-2)
31.31	2.8567	26.5	(0,2,-2)
31.31	2.8567	26.5	(2,0,0)
31.31	2.8566	33.3	(0,1,-2)
31.31	2.8566	100.0	(1,-2,1)
32.48	2.7563	3.8	(2,1,-2)
32.48	2.7563	3.8	(1,2,-1)
32.49	2.7558	2.3	(1,-1,-1)
36.19	2.4822	9.3	(1,0,-2)
36.19	2.4822	9.3	(1,-2,0)
37.68	2.3871	86.9	(2,2,-2)
37.69	2.3868	77.7	(2,0,-2)
37.69	2.3868	77.7	(0,2,0)
41.37	2.1827	10.6	(1,-1,2)
41.41	2.1807	88.9	(1,2,-3)
41.41	2.1807	29.6	(2,1,0)
41.41	2.1804	41.6	(0,0,2)

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Energy Properties

Formation Energy/atom

-1.12809

eV/atom

Energy/atom

-20.74035

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.7404

eV/atom

Volume/atom

15.64

Å³

c/a Ratio

1.0000

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

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

1.0211

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.939%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3737

smaller = more stable mixing

VEC

7.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.189

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdatx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252077

Reference Citation

The crystal structure and related material properties of YTm(Si2Rh3)2 were obtained from the Materials Project database (MP-ID: mp-3252077, 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_YTm(Si2Rh3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56509508
_cell_length_b   6.56509524
_cell_length_c   6.56509621
_cell_angle_alpha   130.35975449
_cell_angle_beta   114.21109845
_cell_angle_gamma   86.69309153
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTm(Si2Rh3)2
_chemical_formula_sum   'Y1 Tm1 Si4 Rh6'
_cell_volume   187.64318695
_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
  Y  Y0  1  0.75000000  0.45918864  0.70918864  1.0
  Tm  Tm1  1  0.25000000  0.54893114  0.29893114  1.0
  Si  Si2  1  0.07818965  0.88422649  0.80603784  1.0
  Si  Si3  1  0.92158689  0.11628615  0.19469826  1.0
  Si  Si4  1  0.57841311  0.77311137  0.19469826  1.0
  Si  Si5  1  0.42181035  0.22784819  0.80603784  1.0
  Rh  Rh6  1  0.71292432  0.99600364  0.71206326  1.0
  Rh  Rh7  1  0.21605962  0.49913894  0.71206326  1.0
  Rh  Rh8  1  0.28394038  0.99600364  0.28307832  1.0
  Rh  Rh9  1  0.78707568  0.49913894  0.28307832  1.0
  Rh  Rh10  1  0.00146230  0.00006143  0.50152373  1.0
  Rh  Rh11  1  0.49853770  0.00006143  0.99860012  1.0

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