Tm3Sc(SiRh2)8

高熵材料 HEA

MP-ID: mp-3295613 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tm3Sc(SiRh2)8

MP-ID

mp-3295613

Elements

Sites

Density

9.9355

g/cm³

Volume

404.95

Å³

Cell a

4.0705

Cell b

8.9477

Cell c

11.1188

α Angle

90.53

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

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
7.95	11.1183	8.8	(0,0,1)
9.89	8.9473	6.0	(0,1,0)
12.76	6.9395	7.7	(0,1,1)
15.94	5.5592	3.2	(0,0,2)
18.71	4.7415	2.0	(0,1,-2)
19.85	4.4737	3.8	(0,2,0)
21.34	4.1635	3.2	(0,2,-1)
21.48	4.1372	2.2	(0,2,1)
21.83	4.0705	1.4	(1,0,0)
23.27	3.8224	2.8	(1,0,1)
24.02	3.7051	3.7	(1,1,0)
25.31	3.5191	6.3	(1,1,-1)
25.37	3.5111	1.3	(1,1,1)
25.67	3.4698	2.6	(0,2,2)
25.94	3.4352	2.2	(0,1,-3)
26.11	3.4129	1.6	(0,1,3)
27.15	3.2842	22.4	(1,0,2)
28.91	3.0885	1.2	(1,1,-2)
29.01	3.0777	1.7	(1,1,2)
29.67	3.0108	1.9	(1,2,0)
30.72	2.9106	16.6	(1,2,-1)
30.82	2.9016	11.7	(1,2,1)
30.97	2.8872	5.6	(0,3,-1)
31.12	2.8740	2.5	(0,3,1)

Get direct link

Energy Properties

Formation Energy/atom

-1.03366

eV/atom

Energy/atom

-21.50264

eV/atom

Energy above Hull

0.0002

eV/atom

Uncorrected Energy

-21.5026

eV/atom

Volume/atom

14.46

Å³

c/a Ratio

2.7315

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0045

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0360

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6136

J/mol·K

Ω Parameter

1.5872

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.666%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3489

smaller = more stable mixing

VEC

7.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.962

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7473

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnej

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295613

Reference Citation

The crystal structure and related material properties of Tm3Sc(SiRh2)8 were obtained from the Materials Project database (MP-ID: mp-3295613, 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_Tm3Sc(SiRh2)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07051625
_cell_length_b   8.94768309
_cell_length_c   11.11878515
_cell_angle_alpha   90.52561061
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm3Sc(SiRh2)8
_chemical_formula_sum   'Tm3 Sc1 Si8 Rh16'
_cell_volume   404.94789957
_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  0.14546872  0.82304477  1.0
  Tm  Tm1  1  0.25000000  0.35370028  0.32576465  1.0
  Tm  Tm2  1  0.75000000  0.85103397  0.17443483  1.0
  Sc  Sc3  1  0.75000000  0.64402840  0.67639902  1.0
  Si  Si4  1  0.25000000  0.41666572  0.63892097  1.0
  Si  Si5  1  0.25000000  0.08641702  0.13519624  1.0
  Si  Si6  1  0.75000000  0.58939547  0.36507134  1.0
  Si  Si7  1  0.75000000  0.90807983  0.86021623  1.0
  Si  Si8  1  0.25000000  0.61831543  0.06062790  1.0
  Si  Si9  1  0.25000000  0.88714017  0.55930862  1.0
  Si  Si10  1  0.75000000  0.38140987  0.94134530  1.0
  Si  Si11  1  0.75000000  0.11934265  0.44027048  1.0
  Rh  Rh12  1  0.25000000  0.62161868  0.50874062  1.0
  Rh  Rh13  1  0.25000000  0.88415529  0.99528536  1.0
  Rh  Rh14  1  0.75000000  0.38885235  0.50034765  1.0
  Rh  Rh15  1  0.75000000  0.11330557  0.99756505  1.0
  Rh  Rh16  1  0.25000000  0.68455287  0.27289520  1.0
  Rh  Rh17  1  0.25000000  0.80054223  0.76260888  1.0
  Rh  Rh18  1  0.75000000  0.31475601  0.73087816  1.0
  Rh  Rh19  1  0.75000000  0.18687073  0.23013476  1.0
  Rh  Rh20  1  0.25000000  0.17482967  0.56001437  1.0
  Rh  Rh21  1  0.25000000  0.32683478  0.05921970  1.0
  Rh  Rh22  1  0.75000000  0.83023236  0.44173810  1.0
  Rh  Rh23  1  0.75000000  0.67009739  0.93873722  1.0
  Rh  Rh24  1  0.25000000  0.00807958  0.34278462  1.0
  Rh  Rh25  1  0.25000000  0.49315715  0.84460651  1.0
  Rh  Rh26  1  0.75000000  0.99332071  0.65773089  1.0
  Rh  Rh27  1  0.75000000  0.50779809  0.15611454  1.0

Get direct link