Tm2SiB2Rh5

High-Entropy Materials HEA

MP-ID: mp-3296102 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Tm2SiB2Rh5

MP-ID

mp-3296102

Elements

Sites

Density

11.0222

g/cm³

Volume

271.81

Å³

Cell a

3.1831

Cell b

9.2408

Cell c

9.2408

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

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
13.55	6.5342	10.0	(0,1,1)
19.21	4.6204	12.6	(0,2,0)
21.50	4.1326	16.4	(0,2,1)
28.03	3.1831	4.3	(1,0,0)
34.21	2.6213	22.3	(1,2,0)
35.01	2.5629	10.8	(0,3,2)
35.60	2.5218	100.0	(1,2,1)
38.99	2.3102	2.1	(0,4,0)
39.53	2.2799	25.1	(1,2,2)
40.24	2.2412	91.1	(0,4,1)
41.46	2.1781	30.8	(0,3,3)
41.97	2.1526	81.5	(1,3,1)
43.81	2.0663	22.0	(0,4,2)
45.43	1.9963	29.9	(1,3,2)
48.70	1.8697	13.9	(1,4,0)
50.79	1.7975	2.7	(1,3,3)
52.82	1.7332	4.8	(1,4,2)
53.39	1.7160	4.0	(0,5,2)
57.94	1.5915	20.3	(2,0,0)
58.22	1.5848	7.7	(0,5,3)
58.62	1.5749	2.5	(1,5,1)
60.07	1.5401	2.2	(0,6,0)
61.38	1.5105	5.7	(1,5,2)
61.64	1.5048	1.2	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.95001

eV/atom

Energy/atom

-22.38898

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.3890

eV/atom

Volume/atom

13.59

Å³

c/a Ratio

2.9031

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.300

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2206

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1481

J/mol·K

Ω Parameter

2.6720

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.753%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3910

smaller = more stable mixing

VEC

8.100

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.054

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8805

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnxe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296102

Reference Citation

The crystal structure and related material properties of Tm2SiB2Rh5 were obtained from the Materials Project database (MP-ID: mp-3296102, 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_Tm2SiB2Rh5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18306769
_cell_length_b   9.24080664
_cell_length_c   9.24080664
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2SiB2Rh5
_chemical_formula_sum   'Tm4 Si2 B4 Rh10'
_cell_volume   271.81013083
_cell_formula_units_Z   2
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
  Tm  Tm0  1  0.00000000  0.82452164  0.17547836  1.0
  Tm  Tm1  1  0.00000000  0.32452164  0.32452164  1.0
  Tm  Tm2  1  0.00000000  0.67547836  0.67547836  1.0
  Tm  Tm3  1  0.00000000  0.17547836  0.82452164  1.0
  Si  Si4  1  0.00000000  0.49999900  0.00000000  1.0
  Si  Si5  1  0.00000000  0.00000000  0.49999900  1.0
  B  B6  1  0.00000000  0.12287970  0.12287970  1.0
  B  B7  1  0.00000000  0.62287970  0.37712230  1.0
  B  B8  1  0.00000000  0.37712230  0.62287970  1.0
  B  B9  1  0.00000000  0.87712230  0.87712230  1.0
  Rh  Rh10  1  0.50000100  0.00000000  0.00000000  1.0
  Rh  Rh11  1  0.50000100  0.28543423  0.06928626  1.0
  Rh  Rh12  1  0.50000100  0.56928526  0.21456577  1.0
  Rh  Rh13  1  0.50000100  0.06928626  0.28543423  1.0
  Rh  Rh14  1  0.50000100  0.78543523  0.43071574  1.0
  Rh  Rh15  1  0.50000100  0.50000000  0.50000000  1.0
  Rh  Rh16  1  0.50000100  0.21456577  0.56928526  1.0
  Rh  Rh17  1  0.50000100  0.93071474  0.71456677  1.0
  Rh  Rh18  1  0.50000100  0.43071574  0.78543523  1.0
  Rh  Rh19  1  0.50000100  0.71456677  0.93071474  1.0

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