Tm12Si12Tc3Rh

High-Entropy Materials HEA

MP-ID: mp-3296871 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tm12Si12Tc3Rh

MP-ID

mp-3296871

Elements

Sites

Density

8.5476

g/cm³

Volume

536.41

Å³

Cell a

4.0718

Cell b

10.7452

Cell c

12.2603

α Angle

90.17

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
10.93	8.0928	1.1	(0,1,-1)
21.97	4.0464	2.7	(0,2,-2)
22.03	4.0345	2.4	(0,2,2)
23.26	3.8236	12.7	(0,1,-3)
23.31	3.8160	12.7	(0,1,3)
23.36	3.8076	61.0	(1,1,0)
24.47	3.6373	2.7	(1,1,-1)
24.49	3.6351	2.7	(1,1,1)
25.89	3.4408	2.1	(0,3,-1)
25.94	3.4353	1.6	(0,3,1)
26.28	3.3917	22.8	(1,0,2)
27.38	3.2574	6.6	(0,2,-3)
27.46	3.2480	6.1	(0,2,3)
27.56	3.2360	1.9	(1,1,-2)
27.59	3.2329	1.9	(1,1,2)
28.83	3.0966	4.8	(0,3,-2)
28.91	3.0885	4.9	(0,3,2)
30.30	2.9498	21.6	(0,1,-4)
30.35	2.9452	21.5	(0,1,4)
31.16	2.8702	14.6	(1,2,-2)
31.21	2.8659	14.7	(1,2,2)
32.11	2.7873	17.2	(1,1,-3)
32.15	2.7844	16.8	(1,1,3)
33.21	2.6976	9.8	(0,3,-3)

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Energy Properties

Formation Energy/atom

-0.86617

eV/atom

Energy/atom

-23.32217

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.3222

eV/atom

Volume/atom

19.16

Å³

c/a Ratio

3.0111

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1539

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000290

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.429

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0846

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0172

J/mol·K

Ω Parameter

34.7664

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.793%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3406

smaller = more stable mixing

VEC

8.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.478

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7824

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpat

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296871

Reference Citation

The crystal structure and related material properties of Tm12Si12Tc3Rh were obtained from the Materials Project database (MP-ID: mp-3296871, 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_Tm12Si12Tc3Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07174869
_cell_length_b   10.74522215
_cell_length_c   12.26031263
_cell_angle_alpha   90.17062074
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm12Si12Tc3Rh
_chemical_formula_sum   'Tm12 Si12 Tc3 Rh1'
_cell_volume   536.40890972
_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
  Tm  Tm0  1  0.25000000  0.87898780  0.01934114  1.0
  Tm  Tm1  1  0.25000000  0.62243484  0.51905940  1.0
  Tm  Tm2  1  0.75000000  0.12017008  0.98122464  1.0
  Tm  Tm3  1  0.75000000  0.38043050  0.48162218  1.0
  Tm  Tm4  1  0.25000000  0.92268859  0.60569952  1.0
  Tm  Tm5  1  0.25000000  0.57694903  0.10602468  1.0
  Tm  Tm6  1  0.75000000  0.07682567  0.39336079  1.0
  Tm  Tm7  1  0.75000000  0.42270285  0.89195029  1.0
  Tm  Tm8  1  0.25000000  0.66647465  0.80001135  1.0
  Tm  Tm9  1  0.25000000  0.83509786  0.29922397  1.0
  Tm  Tm10  1  0.75000000  0.33513282  0.20038485  1.0
  Tm  Tm11  1  0.75000000  0.16017948  0.69999762  1.0
  Si  Si12  1  0.25000000  0.01514257  0.82343622  1.0
  Si  Si13  1  0.25000000  0.48412359  0.32185170  1.0
  Si  Si14  1  0.75000000  0.98313286  0.17820670  1.0
  Si  Si15  1  0.75000000  0.51847025  0.67863960  1.0
  Si  Si16  1  0.25000000  0.24760285  0.84321117  1.0
  Si  Si17  1  0.25000000  0.24953486  0.34512410  1.0
  Si  Si18  1  0.75000000  0.74969990  0.15542218  1.0
  Si  Si19  1  0.75000000  0.75080520  0.65668550  1.0
  Si  Si20  1  0.25000000  0.19852347  0.54132337  1.0
  Si  Si21  1  0.25000000  0.30168954  0.04033157  1.0
  Si  Si22  1  0.75000000  0.80392134  0.45929325  1.0
  Si  Si23  1  0.75000000  0.69681600  0.95857592  1.0
  Tc  Tc24  1  0.25000000  0.38873865  0.68169042  1.0
  Tc  Tc25  1  0.25000000  0.11272430  0.18024973  1.0
  Tc  Tc26  1  0.75000000  0.61283949  0.31912405  1.0
  Rh  Rh27  1  0.75000000  0.88816291  0.81893609  1.0

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